6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide

C26H35N3O4S — CID 20968772

IUPAC6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1cc(C(=O)NC2CCCCC2C)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C26H35N3O4S/c1-3-14-28-18-22(26(31)27-23-11-7-6-10-19(23)2)25(30)21-17-20(12-13-24(21)28)34(32,33)29-15-8-4-5-9-16-29/h3,12-13,17-19,23H,1,4-11,14-16H2,2H3,(H,27,31)
InChIKeyXWVHLXOZOWJYAU-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.06
Rot. Bonds6

About 6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide

6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 20968772) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID20968772
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1cc(C(=O)NC2CCCCC2C)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C26H35N3O4S/c1-3-14-28-18-22(26(31)27-23-11-7-6-10-19(23)2)25(30)21-17-20(12-13-24(21)28)34(32,33)29-15-8-4-5-9-16-29/h3,12-13,17-19,23H,1,4-11,14-16H2,2H3,(H,27,31)
InChIKeyXWVHLXOZOWJYAU-UHFFFAOYSA-N
XLogP4.06
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide with MolForge

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Related Compounds

6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 98463412
6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859157
6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 98211122
6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 20859453
ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate
CID 46255165
N-[(1S,2R)-2-methylcyclohexyl]-4-piperidin-1-ylsulfonylbenzamide
CID 9463751
N-(2,3-dimethylcyclohexyl)-1-methyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide
CID 20968769
N-[(1S,2R)-2-methylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92505046
3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 5220536
2-chloro-N-(2,3-dimethylcyclohexyl)-5-piperidin-1-ylsulfonylbenzamide
CID 25162143
6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859308
2-methyl-N-[(1S,2S)-2-methylcyclohexyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2715702

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 20968772) is 6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1cc(C(=O)NC2CCCCC2C)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is XWVHLXOZOWJYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-3-14-28-18-22(26(31)27-23-11-7-6-10-19(23)2)25(30)21-17-20(12-13-24(21)28)34(32,33)29-15-8-4-5-9-16-29/h3,12-13,17-19,23H,1,4-11,14-16H2,2H3,(H,27,31).
What are the key properties of 6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 4.06, 6 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-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 20968772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).