[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate

C24H26ClN3O4 — CID 130218265

IUPAC[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate
SMILESCCN(C(=O)c1c(OC(=O)[C@@H](N)C(C)C)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIInChI=1S/C24H26ClN3O4/c1-5-28(15-10-7-6-8-11-15)23(30)19-21(32-24(31)20(26)14(2)3)18-16(25)12-9-13-17(18)27(4)22(19)29/h6-14,20H,5,26H2,1-4H3/t20-/m0/s1
InChIKeyWTQOYQNGOWAPCU-FQEVSTJZSA-N
MW455.94 g/mol
LogP3.75
Rot. Bonds6

About [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate

[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 130218265) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID130218265
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate
SMILESCCN(C(=O)c1c(OC(=O)[C@@H](N)C(C)C)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIInChI=1S/C24H26ClN3O4/c1-5-28(15-10-7-6-8-11-15)23(30)19-21(32-24(31)20(26)14(2)3)18-16(25)12-9-13-17(18)27(4)22(19)29/h6-14,20H,5,26H2,1-4H3/t20-/m0/s1
InChIKeyWTQOYQNGOWAPCU-FQEVSTJZSA-N
XLogP3.75
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-ethyl-4-(3-hydroxypropoxy)-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 130205800
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate
CID 130218197
sodium bis(5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide)
CID 159773761
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 130217993
sodium 5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-olate
CID 23697158
5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide
CID 130218182
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] 5-morpholin-4-ylpentanoate
CID 130218243
5-chloro-N-ethyl-4-hydroxy-1-methyl-N-(4-methylphenyl)-2-oxoquinoline-3-carboxamide
CID 70122373
5-chloro-N-ethyl-4-[[hydroxy(morpholin-4-yl)methoxy]methoxy]-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 145349724
1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate
CID 130218402
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutanoate
CID 130218195
2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid
CID 130218024

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate (CID 130218265) is [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate is CCN(C(=O)c1c(OC(=O)[C@@H](N)C(C)C)c2c(Cl)cccc2n(C)c1=O)c1ccccc1.
What is the InChIKey of [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is WTQOYQNGOWAPCU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-5-28(15-10-7-6-8-11-15)23(30)19-21(32-24(31)20(26)14(2)3)18-16(25)12-9-13-17(18)27(4)22(19)29/h6-14,20H,5,26H2,1-4H3/t20-/m0/s1.
What are the key properties of [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate?
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 455.94 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 130218265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).