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

C18H28N2O4S — CID 66794677

IUPAC1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CCCS(=O)(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C18H28N2O4S/c21-17-8-10-19(11-9-17)18(22)6-3-13-25(23,24)20-12-7-15-4-1-2-5-16(15)14-20/h5,15H,1-4,6-14H2
InChIKeyXURZKHHXCGLEBP-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.72
Rot. Bonds5

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

1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one (PubChem CID 66794677) 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-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one
PubChem CID66794677
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CCCS(=O)(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C18H28N2O4S/c21-17-8-10-19(11-9-17)18(22)6-3-13-25(23,24)20-12-7-15-4-1-2-5-16(15)14-20/h5,15H,1-4,6-14H2
InChIKeyXURZKHHXCGLEBP-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-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-piperidin-1-ylbutan-1-one
CID 66794318
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
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
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide
CID 66794680
1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butanoyl]piperidin-4-one
CID 66794699
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 66794734
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-[(3R)-3-hydroxypiperidin-1-yl]butan-1-one
CID 66794763
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one
CID 66794786

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one?
The IUPAC name of 1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one (CID 66794677) is 1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one.
What is the SMILES notation for 1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one?
The canonical SMILES for 1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one is O=C1CCN(C(=O)CCCS(=O)(=O)N2CCC3CCCC=C3C2)CC1.
What is the InChIKey of 1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one?
The InChIKey is XURZKHHXCGLEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c21-17-8-10-19(11-9-17)18(22)6-3-13-25(23,24)20-12-7-15-4-1-2-5-16(15)14-20/h5,15H,1-4,6-14H2.
What are the key properties of 1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one?
1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one has a molecular weight of 368.50 g/mol, XLogP of 1.72, 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-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one is sourced from PubChem (CID 66794677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).