4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one

C18H30N2O3S — CID 66794318

IUPAC4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCCCC1
InChIInChI=1S/C18H30N2O3S/c21-18(19-12-4-1-5-13-19)11-7-15-24(22,23)20-14-6-9-16-8-2-3-10-17(16)20/h10,16H,1-9,11-15H2
InChIKeySWTUIJDAUFZQLJ-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.89
Rot. Bonds5

About 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one

4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one (PubChem CID 66794318) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
PubChem CID66794318
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCCCC1
InChIInChI=1S/C18H30N2O3S/c21-18(19-12-4-1-5-13-19)11-7-15-24(22,23)20-14-6-9-16-8-2-3-10-17(16)20/h10,16H,1-9,11-15H2
InChIKeySWTUIJDAUFZQLJ-UHFFFAOYSA-N
XLogP2.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one with MolForge

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Related Compounds

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
CID 66794436
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
CID 66794723
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4,4-difluoropiperidin-1-yl)butan-1-one
CID 66794759
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(4,4-difluoropiperidin-1-yl)butan-1-one
CID 66794794
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(azocan-1-yl)butan-1-one
CID 66794316
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 66794529
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
CID 66794582
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 66794599
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butan-1-one
CID 66794652
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)butan-1-one
CID 66794654
1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one
CID 66794677
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide
CID 66794680

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one (CID 66794318) is 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one is O=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCCCC1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
The InChIKey is SWTUIJDAUFZQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c21-18(19-12-4-1-5-13-19)11-7-15-24(22,23)20-14-6-9-16-8-2-3-10-17(16)20/h10,16H,1-9,11-15H2.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one has a molecular weight of 354.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 66794318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).