4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one

C18H30N2O4S — CID 66795141

IUPAC4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCC[C@@H](O)C1
InChIInChI=1S/C18H30N2O4S/c21-16-8-4-11-19(14-16)18(22)10-5-13-25(23,24)20-12-3-7-15-6-1-2-9-17(15)20/h9,15-16,21H,1-8,10-14H2/t15?,16-/m1/s1
InChIKeyZLZZNLXOXUBTDT-OEMAIJDKSA-N
MW370.52 g/mol
LogP1.86
Rot. Bonds5

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

4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one (PubChem CID 66795141) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one
PubChem CID66795141
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCC[C@@H](O)C1
InChIInChI=1S/C18H30N2O4S/c21-16-8-4-11-19(14-16)18(22)10-5-13-25(23,24)20-12-3-7-15-6-1-2-9-17(15)20/h9,15-16,21H,1-8,10-14H2/t15?,16-/m1/s1
InChIKeyZLZZNLXOXUBTDT-OEMAIJDKSA-N
XLogP1.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one (CID 66795141) is 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one is O=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCC[C@@H](O)C1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one?
The InChIKey is ZLZZNLXOXUBTDT-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H30N2O4S/c21-16-8-4-11-19(14-16)18(22)10-5-13-25(23,24)20-12-3-7-15-6-1-2-9-17(15)20/h9,15-16,21H,1-8,10-14H2/t15?,16-/m1/s1.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one?
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one has a molecular weight of 370.52 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one is sourced from PubChem (CID 66795141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).