2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide

C26H35N2O3+ — CID 2005511

IUPAC2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCOc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[NH+]2CC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C26H34N2O3/c1-18-7-8-19(2)23(16-18)27-24(29)17-28-15-14-26(30)13-5-4-6-22(26)25(28)20-9-11-21(31-3)12-10-20/h7-12,16,22,25,30H,4-6,13-15,17H2,1-3H3,(H,27,29)/p+1/t22-,25-,26-/m1/s1
InChIKeyQMRMWHQBABTUIB-DNRSQYFGSA-O
MW423.58 g/mol
LogP3.20
Rot. Bonds5

About 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide

2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 2005511) has the molecular formula C26H35N2O3+ and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID2005511
Molecular FormulaC26H35N2O3+
Molecular Weight423.58 g/mol
Exact Mass423.26
IUPAC Name2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCOc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[NH+]2CC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C26H34N2O3/c1-18-7-8-19(2)23(16-18)27-24(29)17-28-15-14-26(30)13-5-4-6-22(26)25(28)20-9-11-21(31-3)12-10-20/h7-12,16,22,25,30H,4-6,13-15,17H2,1-3H3,(H,27,29)/p+1/t22-,25-,26-/m1/s1
InChIKeyQMRMWHQBABTUIB-DNRSQYFGSA-O
XLogP3.20
TPSA63.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 11908277
2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 2003525
2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 6586872
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(4-methylphenyl)acetamide
CID 11907418
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
(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-[(1R,4aR,8aR)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-butylacetamide
CID 11907716
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
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
CID 98354755
N-(2,5-dimethylphenyl)-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 113198467
N'-(2,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]propanediamide
CID 108947053
1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide (CID 2005511) is 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide is COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[NH+]2CC(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is QMRMWHQBABTUIB-DNRSQYFGSA-O. The full InChI is InChI=1S/C26H34N2O3/c1-18-7-8-19(2)23(16-18)27-24(29)17-28-15-14-26(30)13-5-4-6-22(26)25(28)20-9-11-21(31-3)12-10-20/h7-12,16,22,25,30H,4-6,13-15,17H2,1-3H3,(H,27,29)/p+1/t22-,25-,26-/m1/s1.
What are the key properties of 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide?
2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 423.58 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 2005511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).