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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:49:58 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040300

Secondary Accession Numbers

HMDB40300

Metabolite Identification

Common Name

2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline

Description

2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline, also known as 7,9-dimeigqx, 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 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline.

Structure

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

HMDB0040300
     RDKit          3D
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.7056   -0.7966    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -0.1025    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    1.0236   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    1.7003   -1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.2285   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.8644   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.3795   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    1.7973   -1.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    0.9572   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    1.0082   -0.6147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    0.0034    0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -1.0985    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    0.2490   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.4202    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -1.6353    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.1059   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.5635    0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127   -0.0404    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752   -1.5867    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -1.2245   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    1.3469   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    2.7478   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    1.9161   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619    0.1211   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -0.8658    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -1.1635    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -2.0729    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.7884    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -1.5381    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -2.5523    0.5554 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  2  1  0
 16  5  1  0
 13  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv0541 02241215522D          

 17 19  0  0  0  0            999 V2000
    1.5380    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    1.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380   -0.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    2.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    1.7405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040300

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(N)=NC2=CC3=C(N=C(C)C=N3)C(C)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N5/c1-6-5-14-8-4-9-11(7(2)10(8)15-6)17(3)12(13)16-9/h4-5H,1-3H3,(H2,13,16)

> <INCHI_KEY>
ZSISUTCDDLFJLH-UHFFFAOYSA-N

> <FORMULA>
C12H13N5

> <MOLECULAR_WEIGHT>
227.2651

> <EXACT_MASS>
227.117095441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.992112194699875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,9-trimethyl-1H-imidazo[4,5-g]quinoxalin-2-amine

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.309128228

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.21781389650085

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
65.06400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,9-trimethylimidazo[4,5-g]quinoxalin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040300
     RDKit          3D
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.7056   -0.7966    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -0.1025    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    1.0236   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    1.7003   -1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.2285   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.8644   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.3795   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    1.7973   -1.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    0.9572   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    1.0082   -0.6147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    0.0034    0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -1.0985    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    0.2490   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.4202    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -1.6353    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.1059   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.5635    0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127   -0.0404    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752   -1.5867    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -1.2245   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    1.3469   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    2.7478   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    1.9161   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619    0.1211   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -0.8658    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -1.1635    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -2.0729    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.7884    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -1.5381    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -2.5523    0.5554 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  2  1  0
 16  5  1  0
 13  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.871   2.493   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.360   2.493   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.267  -0.679   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.906  -0.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.604   1.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.906   1.737   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.115   0.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.662  -0.679   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.301  -1.133   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.001  -2.644   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.755  -5.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.057  -3.702   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.569  -3.249   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.871  -1.737   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.906   5.214   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.453   3.702   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.906   3.249   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    5   16                                                  
CONECT    3    4                                                            
CONECT    4    3    5    9                                                  
CONECT    5    2    4    6                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9   12                                                       
CONECT   11   12                                                            
CONECT   12   10   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13                                                       
CONECT   15   16                                                            
CONECT   16    2   15   17                                                  
CONECT   17    6   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0040300
HETATM    1  C1  UNL     1       4.706  -0.797   0.529  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.450  -0.102   0.062  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.595   1.024  -0.722  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.531   1.700  -1.180  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.298   1.229  -0.838  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.152   1.864  -1.266  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.091   1.379  -0.914  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.352   1.797  -1.190  1.00  0.00           N  
HETATM    9  C7  UNL     1      -3.212   0.957  -0.596  1.00  0.00           C  
HETATM   10  N3  UNL     1      -4.638   1.008  -0.615  1.00  0.00           N  
HETATM   11  N4  UNL     1      -2.529   0.003   0.058  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.085  -1.098   0.830  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.216   0.249  -0.128  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.080  -0.420   0.324  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.182  -1.635   1.169  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.139   0.106  -0.056  1.00  0.00           C  
HETATM   17  N5  UNL     1       2.238  -0.563   0.396  1.00  0.00           N  
HETATM   18  H1  UNL     1       5.413  -0.040   0.909  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.475  -1.587   1.245  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.166  -1.225  -0.402  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.624   1.347  -0.959  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.221   2.748  -1.880  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.157   1.916  -0.535  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.162   0.121  -0.709  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.133  -0.866   1.920  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.174  -1.163   0.530  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.672  -2.073   0.582  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.849  -1.788   1.612  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.841  -1.538   2.028  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.332  -2.552   0.555  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   17
CONECT    3    4   21
CONECT    4    5    5
CONECT    5    6   16
CONECT    6    7    7   22
CONECT    7    8   13
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   23   24
CONECT   11   12   13
CONECT   12   25   26   27
CONECT   13   14   14
CONECT   14   15   16
CONECT   15   28   29   30
CONECT   16   17   17
END

HMDB0040300
     RDKit          3D
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.7056   -0.7966    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -0.1025    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    1.0236   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    1.7003   -1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.2285   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.8644   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.3795   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    1.7973   -1.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    0.9572   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    1.0082   -0.6147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    0.0034    0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -1.0985    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    0.2490   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.4202    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -1.6353    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.1059   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.5635    0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127   -0.0404    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752   -1.5867    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -1.2245   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    1.3469   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    2.7478   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    1.9161   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619    0.1211   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -0.8658    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -1.1635    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -2.0729    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.7884    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -1.5381    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -2.5523    0.5554 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  2  1  0
 16  5  1  0
 13  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-1,7,9-trimethylimidazo(4,5-g)quinoxaline	HMDB
7,9-DiMeIgQx	HMDB

Chemical Formula

C₁₂H₁₃N₅

Average Molecular Weight

227.2651

Monoisotopic Molecular Weight

227.117095441

IUPAC Name

1,7,9-trimethyl-1H-imidazo[4,5-g]quinoxalin-2-amine

Traditional Name

1,7,9-trimethylimidazo[4,5-g]quinoxalin-2-amine

CAS Registry Number

Not Available

SMILES

CN1C(N)=NC2=CC3=C(N=C(C)C=N3)C(C)=C12

InChI Identifier

InChI=1S/C12H13N5/c1-6-5-14-8-4-9-11(7(2)10(8)15-6)17(3)12(13)16-9/h4-5H,1-3H3,(H2,13,16)

InChI Key

ZSISUTCDDLFJLH-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
Benzimidazole
Aminoimidazole
Benzenoid
Pyrazine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Azacycle
Primary amine
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040300)
Cytoplasm (HMDB: HMDB0040300)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040300)

Source

Exogenous

Food

Food (HMDB: HMDB0040300)

Not Available

Nutrient (HMDB: HMDB0040300)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 °C	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
Water Solubility	0.41 g/L	ALOGPS
logP	1.37	ALOGPS
logP	1.31	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	8.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.62 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.06 m³·mol⁻¹	ChemAxon
Polarizability	24.99 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	152.399	31661259
DarkChem	[M-H]-	153.147	31661259
DeepCCS	[M-2H]-	188.813	30932474
DeepCCS	[M+Na]+	164.376	30932474
AllCCS	[M+H]+	151.4	32859911
AllCCS	[M+H-H2O]+	147.4	32859911
AllCCS	[M+NH4]+	155.0	32859911
AllCCS	[M+Na]+	156.1	32859911
AllCCS	[M-H]-	156.5	32859911
AllCCS	[M+Na-2H]-	156.2	32859911
AllCCS	[M+HCOO]-	156.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline	CN1C(N)=NC2=CC3=C(N=C(C)C=N3)C(C)=C12	3027.9	Standard polar	33892256
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline	CN1C(N)=NC2=CC3=C(N=C(C)C=N3)C(C)=C12	2307.8	Standard non polar	33892256
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline	CN1C(N)=NC2=CC3=C(N=C(C)C=N3)C(C)=C12	2541.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline,1TMS,isomer #1	CC1=CN=C2C=C3N=C(N[Si](C)(C)C)N(C)C3=C(C)C2=N1	2674.1	Semi standard non polar	33892256
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline,1TMS,isomer #1	CC1=CN=C2C=C3N=C(N[Si](C)(C)C)N(C)C3=C(C)C2=N1	2330.6	Standard non polar	33892256
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline,2TMS,isomer #1	CC1=CN=C2C=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C3=C(C)C2=N1	2587.3	Semi standard non polar	33892256
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline,2TMS,isomer #1	CC1=CN=C2C=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C3=C(C)C2=N1	2415.5	Standard non polar	33892256
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline,1TBDMS,isomer #1	CC1=CN=C2C=C3N=C(N[Si](C)(C)C(C)(C)C)N(C)C3=C(C)C2=N1	2887.4	Semi standard non polar	33892256
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline,1TBDMS,isomer #1	CC1=CN=C2C=C3N=C(N[Si](C)(C)C(C)(C)C)N(C)C3=C(C)C2=N1	2492.1	Standard non polar	33892256
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline,2TBDMS,isomer #1	CC1=CN=C2C=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C3=C(C)C2=N1	2906.3	Semi standard non polar	33892256
2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline,2TBDMS,isomer #1	CC1=CN=C2C=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C3=C(C)C2=N1	2827.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkj-0940000000-36e7e94137f30e6cf4e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 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 - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 10V, Positive-QTOF	splash10-004i-0090000000-de204fcfd09646631f69	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 20V, Positive-QTOF	splash10-004i-0090000000-335facb1fe87e0ca90c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 40V, Positive-QTOF	splash10-0ac0-1910000000-0e689a8e5dd453f669e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 10V, Negative-QTOF	splash10-004i-0090000000-fc01d797d68d88089e15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 20V, Negative-QTOF	splash10-004i-0190000000-307fe6496137402b1957	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 40V, Negative-QTOF	splash10-0006-9020000000-ef752e2edfe7a41c9235	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 10V, Positive-QTOF	splash10-004i-0090000000-7d0a9d062589b22b4faf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 20V, Positive-QTOF	splash10-004i-0090000000-e6294002549630312b12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 40V, Positive-QTOF	splash10-03di-0910000000-6d15b6a3813f78f3d06f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 10V, Negative-QTOF	splash10-004i-0090000000-eaa75a9a8c9828a1b313	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 20V, Negative-QTOF	splash10-004i-0090000000-cb64edba757733f5fe25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 40V, Negative-QTOF	splash10-03di-2290000000-61f014ba59365c21a889	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020023

KNApSAcK ID

Not Available

Chemspider ID

136270

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154686

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline (HMDB0040300)

MOL for HMDB0040300 (2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline)

3D MOL for HMDB0040300 (2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline)

3D SDF for HMDB0040300 (2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline)

3D-SDF for HMDB0040300 (2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline)

PDB for HMDB0040300 (2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline)

3D PDB for HMDB0040300 (2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline)

SMILES for HMDB0040300 (2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline)

INCHI for HMDB0040300 (2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline)

Structure for HMDB0040300 (2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline)

3D Structure for HMDB0040300 (2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra