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

C18H30N2O3S — CID 66794833

IUPAC4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCCC1
InChIInChI=1S/C18H30N2O3S/c21-18(19-11-4-1-5-12-19)9-6-14-24(22,23)20-13-10-16-7-2-3-8-17(16)15-20/h8,16H,1-7,9-15H2
InChIKeyJPZRZKLFRYUHGD-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.54
Rot. Bonds5

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

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one (PubChem CID 66794833) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
PubChem CID66794833
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCCC1
InChIInChI=1S/C18H30N2O3S/c21-18(19-11-4-1-5-12-19)9-6-14-24(22,23)20-13-10-16-7-2-3-8-17(16)15-20/h8,16H,1-7,9-15H2
InChIKeyJPZRZKLFRYUHGD-UHFFFAOYSA-N
XLogP2.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one (CID 66794833) is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one is O=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCCC1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
The InChIKey is JPZRZKLFRYUHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c21-18(19-11-4-1-5-12-19)9-6-14-24(22,23)20-13-10-16-7-2-3-8-17(16)15-20/h8,16H,1-7,9-15H2.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one?
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one has a molecular weight of 354.52 g/mol, XLogP of 2.54, 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-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 66794833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).