2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C37H22N6O2 — CID 10721997

About 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 10721997) has the molecular formula C37H22N6O2 and a molecular weight of 582.62 g/mol. Its IUPAC name is 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 10721997
• Molecular Formula: C37H22N6O2
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: N#Cc1c(-c2ccccc2)c(Cc2c(-c3ccccc3)c(C#N)c3[nH]c4ccccc4n3c2=O)c(=O)n2c1[nH]c1ccccc12
• InChI: InChI=1S/C37H22N6O2/c38-20-26-32(22-11-3-1-4-12-22)24(36(44)42-30-17-9-7-15-28(30)40-34(26)42)19-25-33(23-13-5-2-6-14-23)27(21-39)35-41-29-16-8-10-18-31(29)43(35)37(25)45/h1-18,40-41H,19H2
• InChIKey: PXOQMYYCJQBYJL-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 122.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 10721997) is 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(-c2ccccc2)c(Cc2c(-c3ccccc3)c(C#N)c3[nH]c4ccccc4n3c2=O)c(=O)n2c1[nH]c1ccccc12.

What is the InChIKey of 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is PXOQMYYCJQBYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N6O2/c38-20-26-32(22-11-3-1-4-12-22)24(36(44)42-30-17-9-7-15-28(30)40-34(26)42)19-25-33(23-13-5-2-6-14-23)27(21-39)35-41-29-16-8-10-18-31(29)43(35)37(25)45/h1-18,40-41H,19H2.

What are the key properties of 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 582.62 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 10721997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).