(1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

C15H19Cl2NO — CID 99943623

IUPAC(1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESO[C@@]12CCCC[C@H]1[C@H](c1ccc(Cl)cc1Cl)NCC2
InChIInChI=1S/C15H19Cl2NO/c16-10-4-5-11(13(17)9-10)14-12-3-1-2-6-15(12,19)7-8-18-14/h4-5,9,12,14,18-19H,1-3,6-8H2/t12-,14-,15+/m0/s1
InChIKeyINWMRQARFUAODH-AEGPPILISA-N
MW300.23 g/mol
LogP3.95
Rot. Bonds1

About (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

(1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 99943623) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name(1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID99943623
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name(1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESO[C@@]12CCCC[C@H]1[C@H](c1ccc(Cl)cc1Cl)NCC2
InChIInChI=1S/C15H19Cl2NO/c16-10-4-5-11(13(17)9-10)14-12-3-1-2-6-15(12,19)7-8-18-14/h4-5,9,12,14,18-19H,1-3,6-8H2/t12-,14-,15+/m0/s1
InChIKeyINWMRQARFUAODH-AEGPPILISA-N
XLogP3.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol 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 (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 99943623) is (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is O[C@@]12CCCC[C@H]1[C@H](c1ccc(Cl)cc1Cl)NCC2.
What is the InChIKey of (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is INWMRQARFUAODH-AEGPPILISA-N. The full InChI is InChI=1S/C15H19Cl2NO/c16-10-4-5-11(13(17)9-10)14-12-3-1-2-6-15(12,19)7-8-18-14/h4-5,9,12,14,18-19H,1-3,6-8H2/t12-,14-,15+/m0/s1.
What are the key properties of (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
(1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 300.23 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 99943623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).