4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide

C21H16N4O2 — CID 4898272

IUPAC4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cn3c(nc4ccccc43)c(C#N)c2C)cc1
InChIInChI=1S/C21H16N4O2/c1-13-16(11-22)20-24-18-5-3-4-6-19(18)25(20)12-17(13)21(26)23-14-7-9-15(27-2)10-8-14/h3-10,12H,1-2H3,(H,23,26)
InChIKeyLUNHGBOCRZRTKF-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.93
Rot. Bonds3

About 4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide

4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 4898272) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide
PubChem CID4898272
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cn3c(nc4ccccc43)c(C#N)c2C)cc1
InChIInChI=1S/C21H16N4O2/c1-13-16(11-22)20-24-18-5-3-4-6-19(18)25(20)12-17(13)21(26)23-14-7-9-15(27-2)10-8-14/h3-10,12H,1-2H3,(H,23,26)
InChIKeyLUNHGBOCRZRTKF-UHFFFAOYSA-N
XLogP3.93
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of 4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide (CID 4898272) is 4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for 4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide is COc1ccc(NC(=O)c2cn3c(nc4ccccc43)c(C#N)c2C)cc1.
What is the InChIKey of 4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is LUNHGBOCRZRTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-13-16(11-22)20-24-18-5-3-4-6-19(18)25(20)12-17(13)21(26)23-14-7-9-15(27-2)10-8-14/h3-10,12H,1-2H3,(H,23,26).
What are the key properties of 4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide?
4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 356.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 4898272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).