6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide

C25H35N3O4S — CID 20859157

IUPAC6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide
SMILESCC1CCCC(NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCCCC4)cc3c2=O)C1C
InChIInChI=1S/C25H35N3O4S/c1-17-9-8-10-22(18(17)2)26-25(30)21-16-27(3)23-12-11-19(15-20(23)24(21)29)33(31,32)28-13-6-4-5-7-14-28/h11-12,15-18,22H,4-10,13-14H2,1-3H3,(H,26,30)
InChIKeyXGAFTMPWOVAMAQ-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.66
Rot. Bonds4

About 6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide

6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide (PubChem CID 20859157) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide
PubChem CID20859157
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide
SMILESCC1CCCC(NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCCCC4)cc3c2=O)C1C
InChIInChI=1S/C25H35N3O4S/c1-17-9-8-10-22(18(17)2)26-25(30)21-16-27(3)23-12-11-19(15-20(23)24(21)29)33(31,32)28-13-6-4-5-7-14-28/h11-12,15-18,22H,4-10,13-14H2,1-3H3,(H,26,30)
InChIKeyXGAFTMPWOVAMAQ-UHFFFAOYSA-N
XLogP3.66
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylcyclohexyl)-1-methyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide
CID 20968769
6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 98463412
2-chloro-N-(2,3-dimethylcyclohexyl)-5-piperidin-1-ylsulfonylbenzamide
CID 25162143
6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 20968772
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 51548567
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide
CID 124904503
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 3237700
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859099
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92691366
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 98464539
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide
CID 98472786
N-[2-(cyclohexen-1-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859102

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide (CID 20859157) is 6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide is CC1CCCC(NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCCCC4)cc3c2=O)C1C.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide?
The InChIKey is XGAFTMPWOVAMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-17-9-8-10-22(18(17)2)26-25(30)21-16-27(3)23-12-11-19(15-20(23)24(21)29)33(31,32)28-13-6-4-5-7-14-28/h11-12,15-18,22H,4-10,13-14H2,1-3H3,(H,26,30).
What are the key properties of 6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide?
6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide has a molecular weight of 473.64 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 20859157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).