4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one

C20H34N2O3S — CID 66794582

IUPAC4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
SMILESCC1CC(C)CN(C(=O)CCCS(=O)(=O)N2CCCC3CCCC=C32)C1
InChIInChI=1S/C20H34N2O3S/c1-16-13-17(2)15-21(14-16)20(23)10-6-12-26(24,25)22-11-5-8-18-7-3-4-9-19(18)22/h9,16-18H,3-8,10-15H2,1-2H3
InChIKeyNIPDWCODNDUEPW-UHFFFAOYSA-N
MW382.57 g/mol
LogP3.38
Rot. Bonds5

About 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one

4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one (PubChem CID 66794582) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
PubChem CID66794582
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
SMILESCC1CC(C)CN(C(=O)CCCS(=O)(=O)N2CCCC3CCCC=C32)C1
InChIInChI=1S/C20H34N2O3S/c1-16-13-17(2)15-21(14-16)20(23)10-6-12-26(24,25)22-11-5-8-18-7-3-4-9-19(18)22/h9,16-18H,3-8,10-15H2,1-2H3
InChIKeyNIPDWCODNDUEPW-UHFFFAOYSA-N
XLogP3.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one (CID 66794582) is 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one is CC1CC(C)CN(C(=O)CCCS(=O)(=O)N2CCCC3CCCC=C32)C1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one?
The InChIKey is NIPDWCODNDUEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3S/c1-16-13-17(2)15-21(14-16)20(23)10-6-12-26(24,25)22-11-5-8-18-7-3-4-9-19(18)22/h9,16-18H,3-8,10-15H2,1-2H3.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one?
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one has a molecular weight of 382.57 g/mol, XLogP of 3.38, 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-(3,5-dimethylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 66794582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).