[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate

C28H33ClN2O5 — CID 130218197

IUPAC[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCOc1c(C(=O)N(CC)c2ccccc2)c(=O)n(C)c2cccc(Cl)c12
InChIInChI=1S/C28H33ClN2O5/c1-5-12-19(13-6-2)28(34)36-18-35-25-23-21(29)16-11-17-22(23)30(4)26(32)24(25)27(33)31(7-3)20-14-9-8-10-15-20/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3
InChIKeyJSTUOWRGYLPDGD-UHFFFAOYSA-N
MW513.03 g/mol
LogP5.95
Rot. Bonds11

About [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate

[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate (PubChem CID 130218197) has the molecular formula C28H33ClN2O5 and a molecular weight of 513.03 g/mol. Its IUPAC name is [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate.

Molecular Properties

Compound Name[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate
PubChem CID130218197
Molecular FormulaC28H33ClN2O5
Molecular Weight513.03 g/mol
Exact Mass512.21
IUPAC Name[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCOc1c(C(=O)N(CC)c2ccccc2)c(=O)n(C)c2cccc(Cl)c12
InChIInChI=1S/C28H33ClN2O5/c1-5-12-19(13-6-2)28(34)36-18-35-25-23-21(29)16-11-17-22(23)30(4)26(32)24(25)27(33)31(7-3)20-14-9-8-10-15-20/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3
InChIKeyJSTUOWRGYLPDGD-UHFFFAOYSA-N
XLogP5.95
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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] (2S)-2-amino-3-methylbutanoate
CID 130218265
5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide
CID 130218182
5-chloro-N-ethyl-4-[[hydroxy(morpholin-4-yl)methoxy]methoxy]-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 145349724
sodium bis(5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide)
CID 159773761
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
sodium 5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-olate
CID 23697158
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 130217993
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] 5-morpholin-4-ylpentanoate
CID 130218243
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-N-ethyl-4-hydroxy-1-methyl-N-(4-methylphenyl)-2-oxoquinoline-3-carboxamide
CID 70122373
[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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate?
The IUPAC name of [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate (CID 130218197) is [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate.
What is the SMILES notation for [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate?
The canonical SMILES for [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCOc1c(C(=O)N(CC)c2ccccc2)c(=O)n(C)c2cccc(Cl)c12.
What is the InChIKey of [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate?
The InChIKey is JSTUOWRGYLPDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O5/c1-5-12-19(13-6-2)28(34)36-18-35-25-23-21(29)16-11-17-22(23)30(4)26(32)24(25)27(33)31(7-3)20-14-9-8-10-15-20/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3.
What are the key properties of [5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate?
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate has a molecular weight of 513.03 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 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]oxymethyl 2-propylpentanoate is sourced from PubChem (CID 130218197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).