6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide

C26H35N3O4S — CID 20859308

IUPAC6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCCC2=CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C26H35N3O4S/c1-2-28-19-23(26(31)27-15-14-20-10-6-5-7-11-20)25(30)22-18-21(12-13-24(22)28)34(32,33)29-16-8-3-4-9-17-29/h10,12-13,18-19H,2-9,11,14-17H2,1H3,(H,27,31)
InChIKeyDULMMJLNYLOTEB-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.21
Rot. Bonds7

About 6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide

6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide (PubChem CID 20859308) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
PubChem CID20859308
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCCC2=CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C26H35N3O4S/c1-2-28-19-23(26(31)27-15-14-20-10-6-5-7-11-20)25(30)22-18-21(12-13-24(22)28)34(32,33)29-16-8-3-4-9-17-29/h10,12-13,18-19H,2-9,11,14-17H2,1H3,(H,27,31)
InChIKeyDULMMJLNYLOTEB-UHFFFAOYSA-N
XLogP4.21
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.21
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-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859102
N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859257
1-ethyl-6-morpholin-4-ylsulfonyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
CID 131841686
N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859262
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859099
N-[2-(cyclohexen-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18108486
N-[2-(cyclohexen-1-yl)ethyl]-6-fluoro-1-methyl-4-oxoquinoline-3-carboxamide
CID 30133148
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-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate
CID 3238877
N-[2-(cyclohexen-1-yl)ethyl]-6-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 42427772
N-[2-(cyclohexen-1-yl)ethyl]-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 40782973
N-[2-(diethylamino)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 5308234

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide (CID 20859308) is 6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)NCCC2=CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is DULMMJLNYLOTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-2-28-19-23(26(31)27-15-14-20-10-6-5-7-11-20)25(30)22-18-21(12-13-24(22)28)34(32,33)29-16-8-3-4-9-17-29/h10,12-13,18-19H,2-9,11,14-17H2,1H3,(H,27,31).
What are the key properties of 6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide?
6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 4.21, 7 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-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 20859308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).