2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C32H31N5 — CID 19259144

IUPAC2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(N2CCN(CCc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C32H31N5/c1-24-27(22-26-12-6-3-7-13-26)32(37-30-15-9-8-14-29(30)34-31(37)28(24)23-33)36-20-18-35(19-21-36)17-16-25-10-4-2-5-11-25/h2-15H,16-22H2,1H3
InChIKeyRAIBJBOBGONDHY-UHFFFAOYSA-N
MW485.64 g/mol
LogP5.62
Rot. Bonds6

About 2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile

2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 19259144) has the molecular formula C32H31N5 and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID19259144
Molecular FormulaC32H31N5
Molecular Weight485.64 g/mol
Exact Mass485.26
IUPAC Name2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(N2CCN(CCc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C32H31N5/c1-24-27(22-26-12-6-3-7-13-26)32(37-30-15-9-8-14-29(30)34-31(37)28(24)23-33)36-20-18-35(19-21-36)17-16-25-10-4-2-5-11-25/h2-15H,16-22H2,1H3
InChIKeyRAIBJBOBGONDHY-UHFFFAOYSA-N
XLogP5.62
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 19259144) is 2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccccc2)c(N2CCN(CCc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is RAIBJBOBGONDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5/c1-24-27(22-26-12-6-3-7-13-26)32(37-30-15-9-8-14-29(30)34-31(37)28(24)23-33)36-20-18-35(19-21-36)17-16-25-10-4-2-5-11-25/h2-15H,16-22H2,1H3.
What are the key properties of 2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 485.64 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 19259144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).