ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate

C21H15N3O2 — CID 122225994

IUPACethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H15N3O2/c1-2-26-21(25)15-12-19(14-8-4-3-5-9-14)24-18-11-7-6-10-17(18)23-20(24)16(15)13-22/h3-12H,2H2,1H3
InChIKeyXVWDYVWPXSNDPH-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.20
Rot. Bonds3

About ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate

ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 122225994) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
PubChem CID122225994
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Nameethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H15N3O2/c1-2-26-21(25)15-12-19(14-8-4-3-5-9-14)24-18-11-7-6-10-17(18)23-20(24)16(15)13-22/h3-12H,2H2,1H3
InChIKeyXVWDYVWPXSNDPH-UHFFFAOYSA-N
XLogP4.20
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-1-(2,4-dichlorophenyl)pyrido[1,2-a]benzimidazole-3-carboxylate
CID 122225998
ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
CID 7250668
3-cyclopropyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5056759
1-amino-3-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 15210133
methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate
CID 3819362
ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate
CID 102057009
ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 3747471
3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6028558
ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate
CID 1180978
6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile
CID 71560265
diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate
CID 19977730
2-bromo-1,3-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1269849

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate (CID 122225994) is ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is XVWDYVWPXSNDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-2-26-21(25)15-12-19(14-8-4-3-5-9-14)24-18-11-7-6-10-17(18)23-20(24)16(15)13-22/h3-12H,2H2,1H3.
What are the key properties of ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 122225994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).