(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

C24H31FNO3+ — CID 7529394

IUPAC(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
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[NH+]2Cc2cccc(F)c2)cc1OC
InChIInChI=1S/C24H30FNO3/c1-28-21-10-9-18(15-22(21)29-2)23-20-8-3-4-11-24(20,27)12-13-26(23)16-17-6-5-7-19(25)14-17/h5-7,9-10,14-15,20,23,27H,3-4,8,11-13,16H2,1-2H3/p+1/t20-,23-,24-/m0/s1
InChIKeyFKRPXPXSMAVQSM-OYDLWJJNSA-O
MW400.51 g/mol
LogP3.29
Rot. Bonds5

About (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

(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 (PubChem CID 7529394) has the molecular formula C24H31FNO3+ and a molecular weight of 400.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7529394
Molecular FormulaC24H31FNO3+
Molecular Weight400.51 g/mol
Exact Mass400.23
IUPAC Name(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
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[NH+]2Cc2cccc(F)c2)cc1OC
InChIInChI=1S/C24H30FNO3/c1-28-21-10-9-18(15-22(21)29-2)23-20-8-3-4-11-24(20,27)12-13-26(23)16-17-6-5-7-19(25)14-17/h5-7,9-10,14-15,20,23,27H,3-4,8,11-13,16H2,1-2H3/p+1/t20-,23-,24-/m0/s1
InChIKeyFKRPXPXSMAVQSM-OYDLWJJNSA-O
XLogP3.29
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide
CID 7353199
(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,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 2009858
(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
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-[(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
1-(4-methoxy-3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 23763829
2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
CID 7528531
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[NH+]2Cc2cccc(F)c2)cc1OC.
What is the InChIKey of (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?
The InChIKey is FKRPXPXSMAVQSM-OYDLWJJNSA-O. The full InChI is InChI=1S/C24H30FNO3/c1-28-21-10-9-18(15-22(21)29-2)23-20-8-3-4-11-24(20,27)12-13-26(23)16-17-6-5-7-19(25)14-17/h5-7,9-10,14-15,20,23,27H,3-4,8,11-13,16H2,1-2H3/p+1/t20-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7529394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).