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

C15H20ClNO — CID 7336745

IUPAC(1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESO[C@]12CCCC[C@@H]1[C@H](c1cccc(Cl)c1)NCC2
InChIInChI=1S/C15H20ClNO/c16-12-5-3-4-11(10-12)14-13-6-1-2-7-15(13,18)8-9-17-14/h3-5,10,13-14,17-18H,1-2,6-9H2/t13-,14+,15+/m1/s1
InChIKeyXYHROWNMYDANFB-ILXRZTDVSA-N
MW265.78 g/mol
LogP3.30
Rot. Bonds1

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

(1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 7336745) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is (1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID7336745
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name(1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESO[C@]12CCCC[C@@H]1[C@H](c1cccc(Cl)c1)NCC2
InChIInChI=1S/C15H20ClNO/c16-12-5-3-4-11(10-12)14-13-6-1-2-7-15(13,18)8-9-17-14/h3-5,10,13-14,17-18H,1-2,6-9H2/t13-,14+,15+/m1/s1
InChIKeyXYHROWNMYDANFB-ILXRZTDVSA-N
XLogP3.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,8aR)-1-(3-chlorophenyl)-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

Related Compounds

1-(4-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3702791
(1R)-1-(4-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 127254071
(1R,4aR,8aR)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 51373432
(1S,4aR,8aR)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 907999
(1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 6542973
(1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 99943623
1-(2,6-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3307302
1-naphthalen-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 11836475
1-(2,3-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 6456030
(1R,4aS,8aS)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 938804
(1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 23968662
1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3791488

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of (1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 7336745) is (1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for (1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for (1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is O[C@]12CCCC[C@@H]1[C@H](c1cccc(Cl)c1)NCC2.
What is the InChIKey of (1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is XYHROWNMYDANFB-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H20ClNO/c16-12-5-3-4-11(10-12)14-13-6-1-2-7-15(13,18)8-9-17-14/h3-5,10,13-14,17-18H,1-2,6-9H2/t13-,14+,15+/m1/s1.
What are the key properties of (1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
(1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 265.78 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 7336745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).