6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid

C27H21ClN2O5 — CID 158357178

IUPAC6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(-c2ccccc2)c(Cl)c1)C(=O)Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1
InChIInChI=1S/C27H21ClN2O5/c1-15(30-26(33)18-8-9-19(22(28)13-18)17-5-3-2-4-6-17)24(31)12-16-7-10-23-20(11-16)25(32)21(14-29-23)27(34)35/h2-11,13-15H,12H2,1H3,(H,29,32)(H,30,33)(H,34,35)/t15-/m0/s1
InChIKeyGTAFNMVIQWLJKH-HNNXBMFYSA-N
MW488.93 g/mol
LogP4.48
Rot. Bonds7

About 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid

6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 158357178) has the molecular formula C27H21ClN2O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID158357178
Molecular FormulaC27H21ClN2O5
Molecular Weight488.93 g/mol
Exact Mass488.11
IUPAC Name6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(-c2ccccc2)c(Cl)c1)C(=O)Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1
InChIInChI=1S/C27H21ClN2O5/c1-15(30-26(33)18-8-9-19(22(28)13-18)17-5-3-2-4-6-17)24(31)12-16-7-10-23-20(11-16)25(32)21(14-29-23)27(34)35/h2-11,13-15H,12H2,1H3,(H,29,32)(H,30,33)(H,34,35)/t15-/m0/s1
InChIKeyGTAFNMVIQWLJKH-HNNXBMFYSA-N
XLogP4.48
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Related Compounds

4-oxo-6-[(3S)-2-oxo-3-phenyl-3-[(4-phenylbenzoyl)amino]propyl]-1H-quinoline-3-carboxylic acid
CID 159472944
4-oxo-6-[[(2S)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylic acid
CID 166801916
ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate
CID 155478923
6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
4-oxo-7-(phenylcarbamoyl)-1H-quinoline-3-carboxylic acid
CID 11500516
6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid
CID 160955507
N-(1-hydroxy-4-methylpentan-2-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 61246049
N-butan-2-yl-2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 42653008
6-chloro-4-oxo-N-phenyl-1H-quinoline-3-carboxamide
CID 17016504
6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 69011082
N-[(1R)-1-(2-chlorophenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 39919365
N-[(4-chloro-3-methylphenyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 154801359

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 158357178) is 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid is C[C@H](NC(=O)c1ccc(-c2ccccc2)c(Cl)c1)C(=O)Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1.
What is the InChIKey of 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is GTAFNMVIQWLJKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H21ClN2O5/c1-15(30-26(33)18-8-9-19(22(28)13-18)17-5-3-2-4-6-17)24(31)12-16-7-10-23-20(11-16)25(32)21(14-29-23)27(34)35/h2-11,13-15H,12H2,1H3,(H,29,32)(H,30,33)(H,34,35)/t15-/m0/s1.
What are the key properties of 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 488.93 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[(3-chloro-4-phenylbenzoyl)amino]-2-oxobutyl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 158357178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).