N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide

C28H35N3O6S — CID 20859257

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)cc1OCC
InChIInChI=1S/C28H35N3O6S/c1-4-30-19-23(28(33)29-14-13-20-9-12-25(36-5-2)26(17-20)37-6-3)27(32)22-18-21(10-11-24(22)30)38(34,35)31-15-7-8-16-31/h9-12,17-19H,4-8,13-16H2,1-3H3,(H,29,33)
InChIKeyVJPKOTLKIAZTMA-UHFFFAOYSA-N
MW541.67 g/mol
LogP3.58
Rot. Bonds11

About N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide (PubChem CID 20859257) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
PubChem CID20859257
Molecular FormulaC28H35N3O6S
Molecular Weight541.67 g/mol
Exact Mass541.22
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)cc1OCC
InChIInChI=1S/C28H35N3O6S/c1-4-30-19-23(28(33)29-14-13-20-9-12-25(36-5-2)26(17-20)37-6-3)27(32)22-18-21(10-11-24(22)30)38(34,35)31-15-7-8-16-31/h9-12,17-19H,4-8,13-16H2,1-3H3,(H,29,33)
InChIKeyVJPKOTLKIAZTMA-UHFFFAOYSA-N
XLogP3.58
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859308
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859099
1-ethyl-6-morpholin-4-ylsulfonyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
CID 131841686
1-ethyl-N-[2-(N-ethylanilino)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859261
N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859262
N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 4285783
N-[2-(3,4-diethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55630550
ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate
CID 3238877
N-[2-(cyclohexen-1-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859102
N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 98364991
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 46372416
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3337199

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide (CID 20859257) is N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide is CCOc1ccc(CCNC(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The InChIKey is VJPKOTLKIAZTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-4-30-19-23(28(33)29-14-13-20-9-12-25(36-5-2)26(17-20)37-6-3)27(32)22-18-21(10-11-24(22)30)38(34,35)31-15-7-8-16-31/h9-12,17-19H,4-8,13-16H2,1-3H3,(H,29,33).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide has a molecular weight of 541.67 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 20859257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).