1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide

C21H19N3O3 — CID 99806670

IUPAC1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide
SMILESC[C@@H](NC(=O)c1c(O)c2ccccc2n(CCC#N)c1=O)c1ccccc1
InChIInChI=1S/C21H19N3O3/c1-14(15-8-3-2-4-9-15)23-20(26)18-19(25)16-10-5-6-11-17(16)24(21(18)27)13-7-12-22/h2-6,8-11,14,25H,7,13H2,1H3,(H,23,26)/t14-/m1/s1
InChIKeyWHDKYKSJWXRDIP-CQSZACIVSA-N
MW361.40 g/mol
LogP3.11
Rot. Bonds5

About 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide

1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide (PubChem CID 99806670) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide
PubChem CID99806670
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide
SMILESC[C@@H](NC(=O)c1c(O)c2ccccc2n(CCC#N)c1=O)c1ccccc1
InChIInChI=1S/C21H19N3O3/c1-14(15-8-3-2-4-9-15)23-20(26)18-19(25)16-10-5-6-11-17(16)24(21(18)27)13-7-12-22/h2-6,8-11,14,25H,7,13H2,1H3,(H,23,26)/t14-/m1/s1
InChIKeyWHDKYKSJWXRDIP-CQSZACIVSA-N
XLogP3.11
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide with MolForge

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Related Compounds

4-hydroxy-2-oxo-1-pentyl-N-(1-phenylethyl)quinoline-3-carboxamide
CID 54687736
4-hydroxy-2-oxo-N-(1-phenylethyl)-1-prop-2-enylquinoline-3-carboxamide
CID 54676603
3-[4-hydroxy-2-oxo-3-(propan-2-ylcarbamoyl)quinolin-1-yl]propanoic acid
CID 71740510
2-methyl-4-oxo-1-pentyl-N-(1-phenylethyl)quinoline-3-carboxamide
CID 23635897
(2S)-2-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]propanoic acid
CID 54681675
N-(2-cyanophenyl)-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54678204
N-benzyl-1-butyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54687815
4-hydroxy-2-oxo-N-(1-phenylethyl)-1H-quinoline-3-carboxamide
CID 54677764
4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1-propylquinoline-3-carboxamide
CID 54706310
3-acetyl-4-hydroxy-1-propylquinolin-2-one
CID 54711259
N-(2,6-dimethylphenyl)-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54678843
4-hydroxy-N-(2-methylphenyl)-2-oxo-1-propylquinoline-3-carboxamide
CID 54684059

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide (CID 99806670) is 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide is C[C@@H](NC(=O)c1c(O)c2ccccc2n(CCC#N)c1=O)c1ccccc1.
What is the InChIKey of 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide?
The InChIKey is WHDKYKSJWXRDIP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14(15-8-3-2-4-9-15)23-20(26)18-19(25)16-10-5-6-11-17(16)24(21(18)27)13-7-12-22/h2-6,8-11,14,25H,7,13H2,1H3,(H,23,26)/t14-/m1/s1.
What are the key properties of 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide?
1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide is sourced from PubChem (CID 99806670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).