2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile

C31H27N5O — CID 22319261

IUPAC2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
SMILESCN1CCC(n2c(-c3cc(-c4ccccc4C#N)c(=O)n(-c4ccccc4)c3)nc3ccccc32)CC1
InChIInChI=1S/C31H27N5O/c1-34-17-15-25(16-18-34)36-29-14-8-7-13-28(29)33-30(36)23-19-27(26-12-6-5-9-22(26)20-32)31(37)35(21-23)24-10-3-2-4-11-24/h2-14,19,21,25H,15-18H2,1H3
InChIKeyYCQQJRZTOVSGHC-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.66
Rot. Bonds4

About 2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile

2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile (PubChem CID 22319261) has the molecular formula C31H27N5O and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
PubChem CID22319261
Molecular FormulaC31H27N5O
Molecular Weight485.59 g/mol
Exact Mass485.22
IUPAC Name2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
SMILESCN1CCC(n2c(-c3cc(-c4ccccc4C#N)c(=O)n(-c4ccccc4)c3)nc3ccccc32)CC1
InChIInChI=1S/C31H27N5O/c1-34-17-15-25(16-18-34)36-29-14-8-7-13-28(29)33-30(36)23-19-27(26-12-6-5-9-22(26)20-32)31(37)35(21-23)24-10-3-2-4-11-24/h2-14,19,21,25H,15-18H2,1H3
InChIKeyYCQQJRZTOVSGHC-UHFFFAOYSA-N
XLogP5.66
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile (CID 22319261) is 2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile is CN1CCC(n2c(-c3cc(-c4ccccc4C#N)c(=O)n(-c4ccccc4)c3)nc3ccccc32)CC1.
What is the InChIKey of 2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
The InChIKey is YCQQJRZTOVSGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O/c1-34-17-15-25(16-18-34)36-29-14-8-7-13-28(29)33-30(36)23-19-27(26-12-6-5-9-22(26)20-32)31(37)35(21-23)24-10-3-2-4-11-24/h2-14,19,21,25H,15-18H2,1H3.
What are the key properties of 2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile has a molecular weight of 485.59 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 22319261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).