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

C19H32N2O3S — CID 66795333

IUPAC4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCCCC1
InChIInChI=1S/C19H32N2O3S/c22-19(20-12-5-1-2-6-13-20)10-7-15-25(23,24)21-14-11-17-8-3-4-9-18(17)16-21/h9,17H,1-8,10-16H2
InChIKeyKZIMWAHXXSNEAL-UHFFFAOYSA-N
MW368.54 g/mol
LogP2.93
Rot. Bonds5

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

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one (PubChem CID 66795333) has the molecular formula C19H32N2O3S and a molecular weight of 368.54 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one
PubChem CID66795333
Molecular FormulaC19H32N2O3S
Molecular Weight368.54 g/mol
Exact Mass368.21
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCCCC1
InChIInChI=1S/C19H32N2O3S/c22-19(20-12-5-1-2-6-13-20)10-7-15-25(23,24)21-14-11-17-8-3-4-9-18(17)16-21/h9,17H,1-8,10-16H2
InChIKeyKZIMWAHXXSNEAL-UHFFFAOYSA-N
XLogP2.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 52.93
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-(azepan-1-yl)butan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one (CID 66795333) is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one is O=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCCCC1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one?
The InChIKey is KZIMWAHXXSNEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3S/c22-19(20-12-5-1-2-6-13-20)10-7-15-25(23,24)21-14-11-17-8-3-4-9-18(17)16-21/h9,17H,1-8,10-16H2.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one?
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azepan-1-yl)butan-1-one has a molecular weight of 368.54 g/mol, XLogP of 2.93, 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-(azepan-1-yl)butan-1-one is sourced from PubChem (CID 66795333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).