1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C33H29ClN6 — CID 94371575

IUPAC1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC#N)c(N2CCN([C@@H](c3ccccc3)c3ccccc3Cl)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C33H29ClN6/c1-23-25(13-9-17-35)33(40-30-16-8-7-15-29(30)37-32(40)27(23)22-36)39-20-18-38(19-21-39)31(24-10-3-2-4-11-24)26-12-5-6-14-28(26)34/h2-8,10-12,14-16,31H,9,13,18-21H2,1H3/t31-/m0/s1
InChIKeySABZDWWUCLDGFU-HKBQPEDESA-N
MW545.09 g/mol
LogP6.69
Rot. Bonds6

About 1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 94371575) has the molecular formula C33H29ClN6 and a molecular weight of 545.09 g/mol. Its IUPAC name is 1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID94371575
Molecular FormulaC33H29ClN6
Molecular Weight545.09 g/mol
Exact Mass544.21
IUPAC Name1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC#N)c(N2CCN([C@@H](c3ccccc3)c3ccccc3Cl)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C33H29ClN6/c1-23-25(13-9-17-35)33(40-30-16-8-7-15-29(30)37-32(40)27(23)22-36)39-20-18-38(19-21-39)31(24-10-3-2-4-11-24)26-12-5-6-14-28(26)34/h2-8,10-12,14-16,31H,9,13,18-21H2,1H3/t31-/m0/s1
InChIKeySABZDWWUCLDGFU-HKBQPEDESA-N
XLogP6.69
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.09
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4663469
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898
2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259144
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 986265
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761
1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274912
2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259157
2-ethyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3588711
2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3575490
2-ethyl-3-methyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4747505
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3981752

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 94371575) is 1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCC#N)c(N2CCN([C@@H](c3ccccc3)c3ccccc3Cl)CC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is SABZDWWUCLDGFU-HKBQPEDESA-N. The full InChI is InChI=1S/C33H29ClN6/c1-23-25(13-9-17-35)33(40-30-16-8-7-15-29(30)37-32(40)27(23)22-36)39-20-18-38(19-21-39)31(24-10-3-2-4-11-24)26-12-5-6-14-28(26)34/h2-8,10-12,14-16,31H,9,13,18-21H2,1H3/t31-/m0/s1.
What are the key properties of 1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 545.09 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 94371575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).