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

C27H21N3O2 — CID 23033513

IUPAC3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccc(OCc3ccccc3)cc2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C27H21N3O2/c1-18-22(15-19-11-13-21(14-12-19)32-17-20-7-3-2-4-8-20)27(31)30-25-10-6-5-9-24(25)29-26(30)23(18)16-28/h2-14,29H,15,17H2,1H3
InChIKeyWIBZBZLNEDCUSR-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.13
Rot. Bonds5

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

3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 23033513) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID23033513
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccc(OCc3ccccc3)cc2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C27H21N3O2/c1-18-22(15-19-11-13-21(14-12-19)32-17-20-7-3-2-4-8-20)27(31)30-25-10-6-5-9-24(25)29-26(30)23(18)16-28/h2-14,29H,15,17H2,1H3
InChIKeyWIBZBZLNEDCUSR-UHFFFAOYSA-N
XLogP5.13
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71590672
ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate
CID 23033591
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
2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 54695701
3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171978285
2-(2-ethyl-1,3-thiazol-4-yl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23033628
2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)methylideneamino]benzoic acid
CID 135453667
2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135479225
methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate
CID 54681631
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 55384780
4-[3,5-bis(phenylmethoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586733
2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135438305

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 23033513) is 3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccc(OCc3ccccc3)cc2)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WIBZBZLNEDCUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c1-18-22(15-19-11-13-21(14-12-19)32-17-20-7-3-2-4-8-20)27(31)30-25-10-6-5-9-24(25)29-26(30)23(18)16-28/h2-14,29H,15,17H2,1H3.
What are the key properties of 3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 419.48 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 23033513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).