3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C21H17N3O — CID 1397732

IUPAC3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc(Cc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)cc1
InChIInChI=1S/C21H17N3O/c1-13-7-9-15(10-8-13)11-16-14(2)17(12-22)20-23-18-5-3-4-6-19(18)24(20)21(16)25/h3-10,23H,11H2,1-2H3
InChIKeyXNQYQIFCXOCGNH-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.86
Rot. Bonds2

About 3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 1397732) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID1397732
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc(Cc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)cc1
InChIInChI=1S/C21H17N3O/c1-13-7-9-15(10-8-13)11-16-14(2)17(12-22)20-23-18-5-3-4-6-19(18)24(20)21(16)25/h3-10,23H,11H2,1-2H3
InChIKeyXNQYQIFCXOCGNH-UHFFFAOYSA-N
XLogP3.86
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 1397732) is 3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1ccc(Cc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is XNQYQIFCXOCGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-13-7-9-15(10-8-13)11-16-14(2)17(12-22)20-23-18-5-3-4-6-19(18)24(20)21(16)25/h3-10,23H,11H2,1-2H3.
What are the key properties of 3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 327.39 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 1397732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).