6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide

C27H37N3O4S — CID 98463412

IUPAC6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C27H37N3O4S/c1-4-14-29-18-23(27(32)28-24-11-9-10-19(2)20(24)3)26(31)22-17-21(12-13-25(22)29)35(33,34)30-15-7-5-6-8-16-30/h4,12-13,17-20,24H,1,5-11,14-16H2,2-3H3,(H,28,32)/t19-,20+,24-/m1/s1
InChIKeyIWDODUKFAARXQC-JXALWOEJSA-N
MW499.68 g/mol
LogP4.31
Rot. Bonds6

About 6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide

6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 98463412) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID98463412
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C27H37N3O4S/c1-4-14-29-18-23(27(32)28-24-11-9-10-19(2)20(24)3)26(31)22-17-21(12-13-25(22)29)35(33,34)30-15-7-5-6-8-16-30/h4,12-13,17-20,24H,1,5-11,14-16H2,2-3H3,(H,28,32)/t19-,20+,24-/m1/s1
InChIKeyIWDODUKFAARXQC-JXALWOEJSA-N
XLogP4.31
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 20968772
6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859157
N-(2,3-dimethylcyclohexyl)-1-methyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide
CID 20968769
2-chloro-N-(2,3-dimethylcyclohexyl)-5-piperidin-1-ylsulfonylbenzamide
CID 25162143
6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 98211122
ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate
CID 46255165
6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 20859453
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92691366
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide
CID 124904503
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide
CID 98472786
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 51548567
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 98463412) is 6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is IWDODUKFAARXQC-JXALWOEJSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-4-14-29-18-23(27(32)28-24-11-9-10-19(2)20(24)3)26(31)22-17-21(12-13-25(22)29)35(33,34)30-15-7-5-6-8-16-30/h4,12-13,17-20,24H,1,5-11,14-16H2,2-3H3,(H,28,32)/t19-,20+,24-/m1/s1.
What are the key properties of 6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 499.68 g/mol, XLogP of 4.31, 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-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 98463412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).