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

C18H28N2O4S — CID 66794699

IUPAC1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CCCS(=O)(=O)N2CCCC3CCCC=C32)CC1
InChIInChI=1S/C18H28N2O4S/c21-16-9-12-19(13-10-16)18(22)8-4-14-25(23,24)20-11-3-6-15-5-1-2-7-17(15)20/h7,15H,1-6,8-14H2
InChIKeyNRSJPORVIZSYCD-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.07
Rot. Bonds5

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

1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one (PubChem CID 66794699) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one
PubChem CID66794699
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CCCS(=O)(=O)N2CCCC3CCCC=C32)CC1
InChIInChI=1S/C18H28N2O4S/c21-16-9-12-19(13-10-16)18(22)8-4-14-25(23,24)20-11-3-6-15-5-1-2-7-17(15)20/h7,15H,1-6,8-14H2
InChIKeyNRSJPORVIZSYCD-UHFFFAOYSA-N
XLogP2.07
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one?
The IUPAC name of 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one (CID 66794699) is 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one.
What is the SMILES notation for 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one?
The canonical SMILES for 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one is O=C1CCN(C(=O)CCCS(=O)(=O)N2CCCC3CCCC=C32)CC1.
What is the InChIKey of 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one?
The InChIKey is NRSJPORVIZSYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c21-16-9-12-19(13-10-16)18(22)8-4-14-25(23,24)20-11-3-6-15-5-1-2-7-17(15)20/h7,15H,1-6,8-14H2.
What are the key properties of 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one?
1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one has a molecular weight of 368.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one is sourced from PubChem (CID 66794699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).