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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:48:26 UTC

Update Date

2021-09-26 23:00:03 UTC

HMDB ID

HMDB0249302

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-

Description

Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-, also known as 1,5-di(4-chlorophenyl)-2-methyl-3-(4-methylpiperazin-1-yl)methylpyrrole or BM212 CPD, belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups. Based on a literature review very few articles have been published on Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1h-pyrrol-3-yl)methyl)-4-methyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-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


  Mrv1652309112105482D          

 28 31  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -5.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 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
 17 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0249302
     RDKit          3D
Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-met...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.3607   -2.6984    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.2360    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -0.2956    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -0.6954    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.5940   -0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.5137   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    1.1128    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    0.2089    0.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    0.4662   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -1.1883    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -1.4780    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    0.8696   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.7507   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.9100   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    2.0624   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466    3.2171   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    4.2685    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764    5.7211    0.1319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    4.1807    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    3.0095    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.5481   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -1.2598   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049   -0.8803    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -1.5527    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182   -2.6476    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0024   -3.5050    0.6402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -2.9893   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -2.3184   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -3.3643   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -2.8783   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -2.9266    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -1.3671    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    0.3400    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    1.2639   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.1991   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    1.2369    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    2.0975   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268   -0.1135   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    0.2039   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826    1.5602   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -1.7616   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -1.6031    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.4107    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -2.5107    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.8525   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    1.2985   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    3.3458   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    5.0220    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    2.8800    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -0.0203    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8807   -1.2513    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312   -3.8592   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -2.6379   -1.6227 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21  2  1  0
 28 22  1  0
 11  5  1  0
 20 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
 28 53  1  0
M  END


  Mrv1652309112105482D          

 28 31  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -5.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 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
 17 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249302

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC2=C(C)N(C(=C2)C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25Cl2N3/c1-17-19(16-27-13-11-26(2)12-14-27)15-23(18-3-5-20(24)6-4-18)28(17)22-9-7-21(25)8-10-22/h3-10,15H,11-14,16H2,1-2H3

> <INCHI_KEY>
YWZIODCWLMCMMW-UHFFFAOYSA-N

> <FORMULA>
C23H25Cl2N3

> <MOLECULAR_WEIGHT>
414.37

> <EXACT_MASS>
413.1425532

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.121684250045725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]methyl}-4-methylpiperazine

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.698157950333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.995648943637829

> <JCHEM_POLAR_SURFACE_AREA>
11.41

> <JCHEM_REFRACTIVITY>
130.17619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl}-4-methylpiperazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249302
     RDKit          3D
Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-met...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.3607   -2.6984    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.2360    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -0.2956    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -0.6954    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.5940   -0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.5137   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    1.1128    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    0.2089    0.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    0.4662   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -1.1883    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -1.4780    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    0.8696   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.7507   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.9100   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    2.0624   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466    3.2171   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    4.2685    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764    5.7211    0.1319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    4.1807    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    3.0095    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.5481   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -1.2598   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049   -0.8803    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -1.5527    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182   -2.6476    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0024   -3.5050    0.6402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -2.9893   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -2.3184   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -3.3643   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -2.8783   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -2.9266    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -1.3671    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    0.3400    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    1.2639   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.1991   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    1.2369    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    2.0975   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268   -0.1135   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    0.2039   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826    1.5602   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -1.7616   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -1.6031    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.4107    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -2.5107    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.8525   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    1.2985   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    3.3458   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    5.0220    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    2.8800    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -0.0203    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8807   -1.2513    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312   -3.8592   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -2.6379   -1.6227 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21  2  1  0
 28 22  1  0
 11  5  1  0
 20 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
 28 53  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       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.556  -3.330   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.053  -3.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.518  -3.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.838  -1.903   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -3.303  -1.427   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       2.127  -6.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.753  -7.448   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.848  -8.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.316  -8.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.310  -7.126   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.595  -5.880   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -0.589  -9.778   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.657  -3.885   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.121  -3.409   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.266  -4.439   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.946  -5.946   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.481  -6.422   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.337  -5.391   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.090  -6.976   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    5   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0249302
HETATM    1  C1  UNL     1      -0.361  -2.698   0.185  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.675  -1.236   0.067  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.381  -0.296   0.070  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.734  -0.695   0.547  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.911  -0.594  -0.119  1.00  0.00           N  
HETATM    6  C5  UNL     1       3.445   0.514  -0.680  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.469   1.113   0.268  1.00  0.00           C  
HETATM    8  N2  UNL     1       5.569   0.209   0.368  1.00  0.00           N  
HETATM    9  C7  UNL     1       6.516   0.466  -0.703  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.234  -1.188   0.450  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.816  -1.478   0.630  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.194   0.870  -0.115  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.597   0.751  -0.237  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.463   1.910  -0.281  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.640   2.062  -0.906  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.447   3.217  -0.822  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.947   4.269   0.002  1.00  0.00           C  
HETATM   18 CL1  UNL     1      -4.876   5.721   0.132  1.00  0.00          CL  
HETATM   19  C16 UNL     1      -2.782   4.181   0.662  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.064   3.009   0.514  1.00  0.00           C  
HETATM   21  N3  UNL     1      -1.826  -0.548  -0.124  1.00  0.00           N  
HETATM   22  C18 UNL     1      -3.087  -1.260  -0.050  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.005  -0.880   0.952  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.182  -1.553   1.158  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.518  -2.648   0.371  1.00  0.00           C  
HETATM   26 CL2  UNL     1      -7.002  -3.505   0.640  1.00  0.00          CL  
HETATM   27  C22 UNL     1      -4.608  -2.989  -0.594  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.407  -2.318  -0.815  1.00  0.00           C  
HETATM   29  H1  UNL     1      -1.065  -3.364  -0.301  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.604  -2.878  -0.423  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.059  -2.927   1.199  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.677  -1.367   1.469  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.947   0.340   1.314  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.719   1.264  -1.035  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.054   0.199  -1.607  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.032   1.237   1.286  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.819   2.097  -0.075  1.00  0.00           H  
HETATM   38  H10 UNL     1       7.427  -0.113  -0.503  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.087   0.204  -1.688  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.683   1.560  -0.684  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.707  -1.762  -0.398  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.781  -1.603   1.353  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.548  -1.411   1.734  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.557  -2.511   0.365  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.267   1.852  -0.206  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.984   1.299  -1.583  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.349   3.346  -1.375  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.463   5.022   1.307  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.149   2.880   1.113  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.744  -0.020   1.583  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.881  -1.251   1.932  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.831  -3.859  -1.212  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.774  -2.638  -1.623  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   21
CONECT    3    4   12
CONECT    4    5   32   33
CONECT    5    6   11
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   10
CONECT    9   38   39   40
CONECT   10   11   41   42
CONECT   11   43   44
CONECT   12   13   13   45
CONECT   13   14   21
CONECT   14   15   15   20
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   19
CONECT   19   20   20   48
CONECT   20   49
CONECT   21   22
CONECT   22   23   23   28
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   26   27
CONECT   27   28   28   52
CONECT   28   53
END

HMDB0249302
     RDKit          3D
Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-met...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.3607   -2.6984    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.2360    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -0.2956    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -0.6954    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.5940   -0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.5137   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    1.1128    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    0.2089    0.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    0.4662   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -1.1883    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -1.4780    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    0.8696   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.7507   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.9100   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    2.0624   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466    3.2171   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    4.2685    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764    5.7211    0.1319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    4.1807    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    3.0095    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.5481   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -1.2598   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049   -0.8803    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -1.5527    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182   -2.6476    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0024   -3.5050    0.6402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -2.9893   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -2.3184   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -3.3643   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -2.8783   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -2.9266    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -1.3671    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    0.3400    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    1.2639   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.1991   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    1.2369    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    2.0975   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268   -0.1135   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    0.2039   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826    1.5602   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -1.7616   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -1.6031    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.4107    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -2.5107    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.8525   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    1.2985   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    3.3458   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    5.0220    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    2.8800    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -0.0203    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8807   -1.2513    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312   -3.8592   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -2.6379   -1.6227 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21  2  1  0
 28 22  1  0
 11  5  1  0
 20 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
 28 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,5-Di(4-chlorophenyl)-2-methyl-3-(4-methylpiperazin-1-yl)methylpyrrole	HMDB
BM212 CPD	HMDB

Chemical Formula

C₂₃H₂₅Cl₂N₃

Average Molecular Weight

414.37

Monoisotopic Molecular Weight

413.1425532

IUPAC Name

1-{[1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]methyl}-4-methylpiperazine

Traditional Name

1-{[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl}-4-methylpiperazine

CAS Registry Number

Not Available

SMILES

CN1CCN(CC2=C(C)N(C(=C2)C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)CC1

InChI Identifier

InChI=1S/C23H25Cl2N3/c1-17-19(16-27-13-11-26(2)12-14-27)15-23(18-3-5-20(24)6-4-18)28(17)22-9-7-21(25)8-10-22/h3-10,15H,11-14,16H2,1-2H3

InChI Key

YWZIODCWLMCMMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Diphenylpyrroles

Alternative Parents

Substituents

1,2-diphenylpyrrole
Chlorobenzene
Halobenzene
N-methylpiperazine
N-alkylpiperazine
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	5.26	ALOGPS
logP	5.7	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	11.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.18 m³·mol⁻¹	ChemAxon
Polarizability	46.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.124	30932474
DeepCCS	[M-H]-	193.766	30932474
DeepCCS	[M-2H]-	227.928	30932474
DeepCCS	[M+Na]+	203.156	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.1871 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.26 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1730.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	249.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	144.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	550.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	551.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	146.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1305.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	452.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1242.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	379.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	232.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	120.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-	CN1CCN(CC2=C(C)N(C(=C2)C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)CC1	4203.8	Standard polar	33892256
Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-	CN1CCN(CC2=C(C)N(C(=C2)C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)CC1	3048.3	Standard non polar	33892256
Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-	CN1CCN(CC2=C(C)N(C(=C2)C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)CC1	3218.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ka-9308200000-5f86698855be7ac52241	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-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 - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 10V, Positive-QTOF	splash10-03di-0002900000-3707cf2bc1929ffc8f86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 20V, Positive-QTOF	splash10-03di-0009200000-8bcbbdff6d1893d8568b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 40V, Positive-QTOF	splash10-03di-1119100000-cadea2c2925da81cb46f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 10V, Negative-QTOF	splash10-03di-0000900000-7121241f6d7b4a4c85b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 20V, Negative-QTOF	splash10-03di-1005900000-c55b05e7da48f7b6a864	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 40V, Negative-QTOF	splash10-001i-5009000000-03b4c124ca785bc92cee	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

402260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

456926

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 Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- (HMDB0249302)

MOL for HMDB0249302 (Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-)

3D MOL for HMDB0249302 (Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-)

3D SDF for HMDB0249302 (Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-)

3D-SDF for HMDB0249302 (Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-)

PDB for HMDB0249302 (Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-)

3D PDB for HMDB0249302 (Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-)

SMILES for HMDB0249302 (Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-)

INCHI for HMDB0249302 (Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-)

Structure for HMDB0249302 (Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-)

3D Structure for HMDB0249302 (Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra