2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one

C9H15NO — CID 533949

IUPAC2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one
SMILESO=C1CC2CCCCC2CN1
InChIInChI=1S/C9H15NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h7-8H,1-6H2,(H,10,11)
InChIKeyJOLSVXSBWWWNDN-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.31
Rot. Bonds

About 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one

2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one (PubChem CID 533949) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one
PubChem CID533949
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one
SMILESO=C1CC2CCCCC2CN1
InChIInChI=1S/C9H15NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h7-8H,1-6H2,(H,10,11)
InChIKeyJOLSVXSBWWWNDN-UHFFFAOYSA-N
XLogP1.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
The IUPAC name of 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one (CID 533949) is 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one.
What is the SMILES notation for 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
The canonical SMILES for 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one is O=C1CC2CCCCC2CN1.
What is the InChIKey of 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
The InChIKey is JOLSVXSBWWWNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h7-8H,1-6H2,(H,10,11).
What are the key properties of 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one has a molecular weight of 153.22 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one is sourced from PubChem (CID 533949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).