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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:52:40 UTC

Update Date

2021-09-26 23:06:39 UTC

HMDB ID

HMDB0253439

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-

Description

Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review very few articles have been published on Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1h-imidazol-2-yl)methyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112113522D          

 32 36  0  0  0  0            999 V2000
    0.7969    3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    2.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165    1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    3.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    3.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
M  END

HMDB0253439
     RDKit          3D
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)m...
 52 56  0  0  0  0  0  0  0  0999 V2000
   -1.8134    2.5025    3.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    2.3929    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    2.9327    1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    2.8442    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    2.2066   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    1.6696    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    1.0206   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.4475   -0.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    0.6224   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    0.7912   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    0.0374   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -1.2605   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -2.0282   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -1.4904    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -0.1924    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    0.3805    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    1.7176    2.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -0.3179    2.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    0.5599   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -0.3037   -1.9459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.0922   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.8737   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -0.5468   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -1.2350   -2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.3091   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -2.9819   -1.8348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348   -4.0357   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -4.4228   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -3.7357    0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -2.6651   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -1.9622   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    1.7825    1.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    3.4853    4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    1.7250    4.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    2.4748    4.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    3.4230    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    3.2757    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    2.1501   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    2.2732   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.8640   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    0.4138   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.7246   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -3.0497   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -2.0494    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    1.9632    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    2.4260    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5875    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    0.3190   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -0.8792   -3.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -4.5840   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -5.2877    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -2.2606    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  2  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  2  0
 32  2  1  0
 21  7  2  0
 31 22  1  0
 19 11  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
M  END


  Mrv1652309112113522D          

 32 36  0  0  0  0            999 V2000
    0.7969    3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    2.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165    1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    3.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    3.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253439

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(=N1)C1=C(N=C(CC2=CC=CC(=C2)C(N)=O)N1)C1=CC2=NC=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31)

> <INCHI_KEY>
RYKSGWSKILPDDY-UHFFFAOYSA-N

> <FORMULA>
C25H20N6O

> <MOLECULAR_WEIGHT>
420.476

> <EXACT_MASS>
420.169859288

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41426557743492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[5-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl]methyl}benzamide

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.8885034326666665

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.522444050355787

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748216241103991

> <JCHEM_PKA_STRONGEST_BASIC>
5.148850695615378

> <JCHEM_POLAR_SURFACE_AREA>
110.44

> <JCHEM_REFRACTIVITY>
120.48669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-(6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)-3H-imidazol-2-yl]methyl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253439
     RDKit          3D
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)m...
 52 56  0  0  0  0  0  0  0  0999 V2000
   -1.8134    2.5025    3.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    2.3929    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    2.9327    1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    2.8442    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    2.2066   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    1.6696    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    1.0206   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.4475   -0.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    0.6224   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    0.7912   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    0.0374   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -1.2605   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -2.0282   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -1.4904    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -0.1924    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    0.3805    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    1.7176    2.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -0.3179    2.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    0.5599   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -0.3037   -1.9459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.0922   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.8737   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -0.5468   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -1.2350   -2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.3091   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -2.9819   -1.8348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348   -4.0357   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -4.4228   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -3.7357    0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -2.6651   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -1.9622   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    1.7825    1.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    3.4853    4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    1.7250    4.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    2.4748    4.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    3.4230    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    3.2757    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    2.1501   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    2.2732   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.8640   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    0.4138   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.7246   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -3.0497   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -2.0494    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    1.9632    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    2.4260    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5875    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    0.3190   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -0.8792   -3.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -4.5840   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -5.2877    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -2.2606    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  2  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  2  0
 32  2  1  0
 21  7  2  0
 31 22  1  0
 19 11  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.488   6.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.808   5.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.272   4.623   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.593   3.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.448   2.086   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.983   2.562   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.663   4.068   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.161   1.532   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.407  -0.626   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.437   0.518   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.667   1.852   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.969   0.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.874   1.603   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.406   1.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.311   2.688   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.684   4.095   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.153   4.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.248   3.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.527   5.663   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.432   6.908   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.995   5.824   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   12                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    9   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   23                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0253439
HETATM    1  C1  UNL     1      -1.813   2.502   3.999  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.039   2.393   2.520  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.190   2.933   1.986  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.417   2.844   0.634  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.466   2.207  -0.149  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.318   1.670   0.392  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.381   1.021  -0.511  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.891   1.447  -0.701  1.00  0.00           N  
HETATM    9  C8  UNL     1       1.471   0.622  -1.591  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.884   0.791  -2.040  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.827   0.037  -1.200  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.132  -1.261  -1.538  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.009  -2.028  -0.793  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.604  -1.490   0.324  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.314  -0.192   0.683  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.945   0.380   1.870  1.00  0.00           C  
HETATM   17  N2  UNL     1       5.613   1.718   2.213  1.00  0.00           N  
HETATM   18  O1  UNL     1       6.739  -0.318   2.527  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.426   0.560  -0.085  1.00  0.00           C  
HETATM   20  N3  UNL     1       0.567  -0.304  -1.946  1.00  0.00           N  
HETATM   21  C17 UNL     1      -0.608  -0.092  -1.293  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.838  -0.874  -1.402  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.806  -0.547  -2.339  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.979  -1.235  -2.491  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.236  -2.309  -1.687  1.00  0.00           C  
HETATM   26  N4  UNL     1      -5.384  -2.982  -1.835  1.00  0.00           N  
HETATM   27  C22 UNL     1      -5.635  -4.036  -1.043  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.727  -4.423  -0.091  1.00  0.00           C  
HETATM   29  N5  UNL     1      -3.582  -3.736   0.042  1.00  0.00           N  
HETATM   30  C24 UNL     1      -3.291  -2.665  -0.738  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.102  -1.962  -0.590  1.00  0.00           C  
HETATM   32  N6  UNL     1      -1.145   1.783   1.716  1.00  0.00           N  
HETATM   33  H1  UNL     1      -2.197   3.485   4.339  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.402   1.725   4.510  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.735   2.475   4.241  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.901   3.423   2.662  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.327   3.276   0.243  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.669   2.150  -1.217  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.318   2.273  -0.227  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.165   1.864  -1.983  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.012   0.414  -3.094  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.687  -1.725  -2.409  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.262  -3.050  -1.042  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.301  -2.049   0.945  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.628   1.963   2.382  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.350   2.426   2.289  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.225   1.588   0.238  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.589   0.319  -2.981  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.668  -0.879  -3.269  1.00  0.00           H  
HETATM   50  H18 UNL     1      -6.563  -4.584  -1.160  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.961  -5.288   0.541  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.394  -2.261   0.150  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   32
CONECT    3    4   36
CONECT    4    5    5   37
CONECT    5    6   38
CONECT    6    7   32   32
CONECT    7    8   21   21
CONECT    8    9   39
CONECT    9   10   20   20
CONECT   10   11   40   41
CONECT   11   12   12   19
CONECT   12   13   42
CONECT   13   14   14   43
CONECT   14   15   44
CONECT   15   16   19   19
CONECT   16   17   18   18
CONECT   17   45   46
CONECT   19   47
CONECT   20   21
CONECT   21   22
CONECT   22   23   23   31
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26   30
CONECT   26   27   27
CONECT   27   28   50
CONECT   28   29   29   51
CONECT   29   30
CONECT   30   31   31
CONECT   31   52
END

HMDB0253439
     RDKit          3D
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)m...
 52 56  0  0  0  0  0  0  0  0999 V2000
   -1.8134    2.5025    3.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    2.3929    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    2.9327    1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    2.8442    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    2.2066   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    1.6696    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    1.0206   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.4475   -0.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    0.6224   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    0.7912   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    0.0374   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -1.2605   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -2.0282   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -1.4904    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -0.1924    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    0.3805    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    1.7176    2.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -0.3179    2.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    0.5599   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -0.3037   -1.9459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.0922   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.8737   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -0.5468   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -1.2350   -2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.3091   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -2.9819   -1.8348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348   -4.0357   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -4.4228   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -3.7357    0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -2.6651   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -1.9622   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    1.7825    1.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    3.4853    4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    1.7250    4.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    2.4748    4.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    3.4230    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    3.2757    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    2.1501   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    2.2732   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.8640   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    0.4138   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.7246   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -3.0497   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -2.0494    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    1.9632    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    2.4260    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5875    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    0.3190   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -0.8792   -3.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -4.5840   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -5.2877    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -2.2606    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  2  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  2  0
 32  2  1  0
 21  7  2  0
 31 22  1  0
 19 11  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-((5-(6-Methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methyl)benzamide	MeSH

Chemical Formula

C₂₅H₂₀N₆O

Average Molecular Weight

420.476

Monoisotopic Molecular Weight

420.169859288

IUPAC Name

3-{[5-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl]methyl}benzamide

Traditional Name

3-{[4-(6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)-3H-imidazol-2-yl]methyl}benzamide

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(=N1)C1=C(N=C(CC2=CC=CC(=C2)C(N)=O)N1)C1=CC2=NC=CN=C2C=C1

InChI Identifier

InChI=1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31)

InChI Key

RYKSGWSKILPDDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Benzamide
Benzoic acid or derivatives
2,4,5-trisubstituted-imidazole
Trisubstituted imidazole
Benzoyl
Methylpyridine
Monocyclic benzene moiety
Benzenoid
Pyridine
Pyrazine
Azole
Heteroaromatic compound
Imidazole
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.16	ALOGPS
logP	2.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	5.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.49 m³·mol⁻¹	ChemAxon
Polarizability	45.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.356	30932474
DeepCCS	[M-H]-	192.961	30932474
DeepCCS	[M-2H]-	225.844	30932474
DeepCCS	[M+Na]+	201.46	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-	CC1=CC=CC(=N1)C1=C(N=C(CC2=CC=CC(=C2)C(N)=O)N1)C1=CC2=NC=CN=C2C=C1	5258.6	Standard polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-	CC1=CC=CC(=N1)C1=C(N=C(CC2=CC=CC(=C2)C(N)=O)N1)C1=CC2=NC=CN=C2C=C1	4201.4	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-	CC1=CC=CC(=N1)C1=C(N=C(CC2=CC=CC(=C2)C(N)=O)N1)C1=CC2=NC=CN=C2C=C1	4572.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C)=C3)[NH]2)=N1	4266.3	Semi standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C)=C3)[NH]2)=N1	4118.1	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C)=C3)[NH]2)=N1	5587.2	Standard polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(N)=O)=C3)N2[Si](C)(C)C)=N1	4271.5	Semi standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(N)=O)=C3)N2[Si](C)(C)C)=N1	3820.3	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(N)=O)=C3)N2[Si](C)(C)C)=N1	5830.9	Standard polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C)=C3)N2[Si](C)(C)C)=N1	4219.3	Semi standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C)=C3)N2[Si](C)(C)C)=N1	3932.6	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C)=C3)N2[Si](C)(C)C)=N1	5212.5	Standard polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C3)[NH]2)=N1	4094.0	Semi standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C3)[NH]2)=N1	4039.1	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C3)[NH]2)=N1	5264.6	Standard polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,3TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C3)N2[Si](C)(C)C)=N1	4113.1	Semi standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,3TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C3)N2[Si](C)(C)C)=N1	3836.7	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,3TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C3)N2[Si](C)(C)C)=N1	4956.1	Standard polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C3)[NH]2)=N1	4419.8	Semi standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C3)[NH]2)=N1	4274.3	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C3)[NH]2)=N1	5561.1	Standard polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TBDMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(N)=O)=C3)N2[Si](C)(C)C(C)(C)C)=N1	4468.9	Semi standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TBDMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(N)=O)=C3)N2[Si](C)(C)C(C)(C)C)=N1	4020.8	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,1TBDMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(N)=O)=C3)N2[Si](C)(C)C(C)(C)C)=N1	5737.5	Standard polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C3)N2[Si](C)(C)C(C)(C)C)=N1	4564.3	Semi standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C3)N2[Si](C)(C)C(C)(C)C)=N1	4277.1	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C3)N2[Si](C)(C)C(C)(C)C)=N1	5218.8	Standard polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TBDMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3)[NH]2)=N1	4476.3	Semi standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TBDMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3)[NH]2)=N1	4322.6	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,2TBDMS,isomer #2	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3)[NH]2)=N1	5211.6	Standard polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,3TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3)N2[Si](C)(C)C(C)(C)C)=N1	4633.5	Semi standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,3TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3)N2[Si](C)(C)C(C)(C)C)=N1	4288.1	Standard non polar	33892256
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-,3TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4N=CC=NC4=C3)N=C(CC3=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3)N2[Si](C)(C)C(C)(C)C)=N1	5018.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgl-1319700000-8326f46eb20c41d7a1c1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- 10V, Positive-QTOF	splash10-0fk9-0000900000-4befade8474cf1a24799	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- 20V, Positive-QTOF	splash10-0uk9-0001900000-47906c66ae492e936571	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- 40V, Positive-QTOF	splash10-0fb9-0019200000-3c357d865af69c9cd7ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- 10V, Negative-QTOF	splash10-014i-0000900000-ac34731c141788ff95f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- 20V, Negative-QTOF	splash10-014i-0001900000-93d06866bc8b67d49a7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- 40V, Negative-QTOF	splash10-0ufu-4849100000-ae10ab29d6a43c7d6aa2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9850848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11676119

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- (HMDB0253439)

MOL for HMDB0253439 (Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-)

3D MOL for HMDB0253439 (Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-)

3D SDF for HMDB0253439 (Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-)

3D-SDF for HMDB0253439 (Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-)

PDB for HMDB0253439 (Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-)

3D PDB for HMDB0253439 (Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-)

SMILES for HMDB0253439 (Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-)

INCHI for HMDB0253439 (Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-)

Structure for HMDB0253439 (Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-)

3D Structure for HMDB0253439 (Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra