(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C24H30ClNO3 — CID 7559905

IUPAC(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccccc2Cl)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/t19-,23+,24+/m1/s1
InChIKeySCUTXQRXFFYAIA-YGOYIFOWSA-N
MW415.96 g/mol
LogP5.23
Rot. Bonds5

About (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 7559905) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID7559905
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccccc2Cl)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/t19-,23+,24+/m1/s1
InChIKeySCUTXQRXFFYAIA-YGOYIFOWSA-N
XLogP5.23
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

(1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 665881
(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 6587481
(1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 100884869
(1S,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7521995
2-[(1R,4aR,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 6569658
(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7353967
(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
2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide
CID 7093297
N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 127254092
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6573677
(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 40627403
2-[(1S,4aS,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-nitrophenyl)acetamide
CID 51455848

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 7559905) is (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccccc2Cl)cc1OC.
What is the InChIKey of (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is SCUTXQRXFFYAIA-YGOYIFOWSA-N. 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/t19-,23+,24+/m1/s1.
What are the key properties of (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 415.96 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 7559905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).