4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one

C18H32N2O3S — CID 66794319

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC2CCCCC21)N1CCCCC1
InChIInChI=1S/C18H32N2O3S/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/h16-17H,1-15H2
InChIKeyMQHPOMOIMLHUBB-UHFFFAOYSA-N
MW356.53 g/mol
LogP2.76
Rot. Bonds5

About 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one (PubChem CID 66794319) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
PubChem CID66794319
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC2CCCCC21)N1CCCCC1
InChIInChI=1S/C18H32N2O3S/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/h16-17H,1-15H2
InChIKeyMQHPOMOIMLHUBB-UHFFFAOYSA-N
XLogP2.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one (CID 66794319) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one is O=C(CCCS(=O)(=O)N1CCCC2CCCCC21)N1CCCCC1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
The InChIKey is MQHPOMOIMLHUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3S/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/h16-17H,1-15H2.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one has a molecular weight of 356.53 g/mol, XLogP of 2.76, 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,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 66794319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).