(4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C23H22N4O — CID 36924745

IUPAC(4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1ccc(CN(C)CC2=CC(=O)n3c(nc4ccccc43)[C@@H]2C#N)cc1
InChIInChI=1S/C23H22N4O/c1-3-16-8-10-17(11-9-16)14-26(2)15-18-12-22(28)27-21-7-5-4-6-20(21)25-23(27)19(18)13-24/h4-12,19H,3,14-15H2,1-2H3/t19-/m1/s1
InChIKeyWLJPKRXNRHGDRO-LJQANCHMSA-N
MW370.46 g/mol
LogP3.92
Rot. Bonds5

About (4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile

(4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 36924745) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is (4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID36924745
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name(4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1ccc(CN(C)CC2=CC(=O)n3c(nc4ccccc43)[C@@H]2C#N)cc1
InChIInChI=1S/C23H22N4O/c1-3-16-8-10-17(11-9-16)14-26(2)15-18-12-22(28)27-21-7-5-4-6-20(21)25-23(27)19(18)13-24/h4-12,19H,3,14-15H2,1-2H3/t19-/m1/s1
InChIKeyWLJPKRXNRHGDRO-LJQANCHMSA-N
XLogP3.92
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of (4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 36924745) is (4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for (4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for (4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1ccc(CN(C)CC2=CC(=O)n3c(nc4ccccc43)[C@@H]2C#N)cc1.
What is the InChIKey of (4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WLJPKRXNRHGDRO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22N4O/c1-3-16-8-10-17(11-9-16)14-26(2)15-18-12-22(28)27-21-7-5-4-6-20(21)25-23(27)19(18)13-24/h4-12,19H,3,14-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
(4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1-oxo-4H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 36924745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).