2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C30H26ClN5 — CID 19259157

IUPAC2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccc(Cl)cc2)c(N2CCN(c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C30H26ClN5/c1-21-25(19-22-11-13-23(31)14-12-22)30(35-17-15-34(16-18-35)24-7-3-2-4-8-24)36-28-10-6-5-9-27(28)33-29(36)26(21)20-32/h2-14H,15-19H2,1H3
InChIKeyNEFGGKVXPOWGBP-UHFFFAOYSA-N
MW492.03 g/mol
LogP6.24
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 19259157) has the molecular formula C30H26ClN5 and a molecular weight of 492.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID19259157
Molecular FormulaC30H26ClN5
Molecular Weight492.03 g/mol
Exact Mass491.19
IUPAC Name2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccc(Cl)cc2)c(N2CCN(c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C30H26ClN5/c1-21-25(19-22-11-13-23(31)14-12-22)30(35-17-15-34(16-18-35)24-7-3-2-4-8-24)36-28-10-6-5-9-27(28)33-29(36)26(21)20-32/h2-14H,15-19H2,1H3
InChIKeyNEFGGKVXPOWGBP-UHFFFAOYSA-N
XLogP6.24
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.03
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3575490
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274901
2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23828644
2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259137
2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259143
16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1042673
2-benzyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988428
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761
1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4663469

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 19259157) is 2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccc(Cl)cc2)c(N2CCN(c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is NEFGGKVXPOWGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5/c1-21-25(19-22-11-13-23(31)14-12-22)30(35-17-15-34(16-18-35)24-7-3-2-4-8-24)36-28-10-6-5-9-27(28)33-29(36)26(21)20-32/h2-14H,15-19H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 492.03 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 19259157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).