(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

C24H31ClNO3+ — CID 2044040

IUPAC(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[NH+]2Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C24H30ClNO3/c1-28-21-11-10-17(15-22(21)29-2)23-19-8-5-6-12-24(19,27)13-14-26(23)16-18-7-3-4-9-20(18)25/h3-4,7,9-11,15,19,23,27H,5-6,8,12-14,16H2,1-2H3/p+1/t19-,23-,24-/m0/s1
InChIKeySCUTXQRXFFYAIA-IGKWTDBASA-O
MW416.97 g/mol
LogP3.81
Rot. Bonds5

About (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (PubChem CID 2044040) has the molecular formula C24H31ClNO3+ and a molecular weight of 416.97 g/mol. Its IUPAC name is (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
PubChem CID2044040
Molecular FormulaC24H31ClNO3+
Molecular Weight416.97 g/mol
Exact Mass416.20
IUPAC Name(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[NH+]2Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C24H30ClNO3/c1-28-21-11-10-17(15-22(21)29-2)23-19-8-5-6-12-24(19,27)13-14-26(23)16-18-7-3-4-9-20(18)25/h3-4,7,9-11,15,19,23,27H,5-6,8,12-14,16H2,1-2H3/p+1/t19-,23-,24-/m0/s1
InChIKeySCUTXQRXFFYAIA-IGKWTDBASA-O
XLogP3.81
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-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

(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7529793
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7561356
(1R,4aR,8aR)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 6586688
(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7529394
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7093914
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7559905
(1R,4aS,8aR)-1-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7561489
(1S,4aS,8aS)-1-(2,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7529549
(1S,4aS,8aR)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7528476
2-[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
CID 2008028
2-[(1S,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
CID 7537878
2-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(4-chlorophenyl)acetamide
CID 7562021

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The IUPAC name of (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (CID 2044040) is (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.
What is the SMILES notation for (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The canonical SMILES for (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[NH+]2Cc2ccccc2Cl)cc1OC.
What is the InChIKey of (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The InChIKey is SCUTXQRXFFYAIA-IGKWTDBASA-O. The full InChI is InChI=1S/C24H30ClNO3/c1-28-21-11-10-17(15-22(21)29-2)23-19-8-5-6-12-24(19,27)13-14-26(23)16-18-7-3-4-9-20(18)25/h3-4,7,9-11,15,19,23,27H,5-6,8,12-14,16H2,1-2H3/p+1/t19-,23-,24-/m0/s1.
What are the key properties of (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol has a molecular weight of 416.97 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is sourced from PubChem (CID 2044040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).