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

C22H36N2O3S — CID 66794652

IUPAC1-(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
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCC2CCCCC2C1
InChIInChI=1S/C22H36N2O3S/c25-22(23-13-11-18-6-1-3-8-20(18)16-23)10-5-15-28(26,27)24-14-12-19-7-2-4-9-21(19)17-24/h9,18-20H,1-8,10-17H2
InChIKeyYJLDGPMMFNCMQP-UHFFFAOYSA-N
MW408.61 g/mol
LogP3.57
Rot. Bonds5

About 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

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 (PubChem CID 66794652) has the molecular formula C22H36N2O3S and a molecular weight of 408.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID66794652
Molecular FormulaC22H36N2O3S
Molecular Weight408.61 g/mol
Exact Mass408.24
IUPAC Name1-(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
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCC2CCCCC2C1
InChIInChI=1S/C22H36N2O3S/c25-22(23-13-11-18-6-1-3-8-20(18)16-23)10-5-15-28(26,27)24-14-12-19-7-2-4-9-21(19)17-24/h9,18-20H,1-8,10-17H2
InChIKeyYJLDGPMMFNCMQP-UHFFFAOYSA-N
XLogP3.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCC2CCCCC2C1.
What is the InChIKey of 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?
The InChIKey is YJLDGPMMFNCMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3S/c25-22(23-13-11-18-6-1-3-8-20(18)16-23)10-5-15-28(26,27)24-14-12-19-7-2-4-9-21(19)17-24/h9,18-20H,1-8,10-17H2.
What are the key properties of 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?
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 has a molecular weight of 408.61 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66794652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).