(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C21H22N4O3 — CID 97132022

IUPAC(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCOc1ccc2c(c1)[C@@H](C(=O)NCc1nc3c(C)c(C)ccc3[nH]1)CC(=O)N2
InChIInChI=1S/C21H22N4O3/c1-11-4-6-17-20(12(11)2)25-18(23-17)10-22-21(27)15-9-19(26)24-16-7-5-13(28-3)8-14(15)16/h4-8,15H,9-10H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)/t15-/m0/s1
InChIKeyJHIZUKHVGQZPCP-HNNXBMFYSA-N
MW378.43 g/mol
LogP2.93
Rot. Bonds4

About (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 97132022) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID97132022
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCOc1ccc2c(c1)[C@@H](C(=O)NCc1nc3c(C)c(C)ccc3[nH]1)CC(=O)N2
InChIInChI=1S/C21H22N4O3/c1-11-4-6-17-20(12(11)2)25-18(23-17)10-22-21(27)15-9-19(26)24-16-7-5-13(28-3)8-14(15)16/h4-8,15H,9-10H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)/t15-/m0/s1
InChIKeyJHIZUKHVGQZPCP-HNNXBMFYSA-N
XLogP2.93
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 97132022) is (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is COc1ccc2c(c1)[C@@H](C(=O)NCc1nc3c(C)c(C)ccc3[nH]1)CC(=O)N2.
What is the InChIKey of (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is JHIZUKHVGQZPCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-11-4-6-17-20(12(11)2)25-18(23-17)10-22-21(27)15-9-19(26)24-16-7-5-13(28-3)8-14(15)16/h4-8,15H,9-10H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)/t15-/m0/s1.
What are the key properties of (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 97132022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).