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

C20H34N2O3S — CID 66794786

IUPAC4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCCCCC1
InChIInChI=1S/C20H34N2O3S/c23-20(21-13-6-2-1-3-7-14-21)11-8-16-26(24,25)22-15-12-18-9-4-5-10-19(18)17-22/h10,18H,1-9,11-17H2
InChIKeyRZZMFWQICCGAOW-UHFFFAOYSA-N
MW382.57 g/mol
LogP3.32
Rot. Bonds5

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

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one (PubChem CID 66794786) 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-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one
PubChem CID66794786
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCCCCC1
InChIInChI=1S/C20H34N2O3S/c23-20(21-13-6-2-1-3-7-14-21)11-8-16-26(24,25)22-15-12-18-9-4-5-10-19(18)17-22/h10,18H,1-9,11-17H2
InChIKeyRZZMFWQICCGAOW-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(azocan-1-yl)butan-1-one
CID 66794316
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 66794529
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
1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one
CID 66794677
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide
CID 66794680
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
CID 66794828
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
CID 66794833
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 66794910
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one
CID 66795333

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one (CID 66794786) is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one is O=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCCCCC1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one?
The InChIKey is RZZMFWQICCGAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3S/c23-20(21-13-6-2-1-3-7-14-21)11-8-16-26(24,25)22-15-12-18-9-4-5-10-19(18)17-22/h10,18H,1-9,11-17H2.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one?
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one has a molecular weight of 382.57 g/mol, XLogP of 3.32, 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-(azocan-1-yl)butan-1-one is sourced from PubChem (CID 66794786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).