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

C23H37N2O4+ — CID 11907716

IUPAC2-[(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
SMILESCCCCNC(=O)C[NH+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C23H36N2O4/c1-4-5-13-24-21(26)16-25-14-12-23(27)11-7-6-8-19(23)22(25)18-15-17(28-2)9-10-20(18)29-3/h9-10,15,19,22,27H,4-8,11-14,16H2,1-3H3,(H,24,26)/p+1/t19-,22+,23-/m1/s1
InChIKeyQUMWUHGCJYLWBL-WTIAFYNJSA-O
MW405.56 g/mol
LogP1.87
Rot. Bonds8

About 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

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 (PubChem CID 11907716) has the molecular formula C23H37N2O4+ and a molecular weight of 405.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11907716
Molecular FormulaC23H37N2O4+
Molecular Weight405.56 g/mol
Exact Mass405.27
IUPAC Name2-[(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
SMILESCCCCNC(=O)C[NH+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C23H36N2O4/c1-4-5-13-24-21(26)16-25-14-12-23(27)11-7-6-8-19(23)22(25)18-15-17(28-2)9-10-20(18)29-3/h9-10,15,19,22,27H,4-8,11-14,16H2,1-3H3,(H,24,26)/p+1/t19-,22+,23-/m1/s1
InChIKeyQUMWUHGCJYLWBL-WTIAFYNJSA-O
XLogP1.87
TPSA72.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
N-(butylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8834075
(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,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,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 7001530
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-[(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,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
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8832363
2-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 11888606
(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
2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide
CID 125407333

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)C[NH+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of 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?
The InChIKey is QUMWUHGCJYLWBL-WTIAFYNJSA-O. The full InChI is InChI=1S/C23H36N2O4/c1-4-5-13-24-21(26)16-25-14-12-23(27)11-7-6-8-19(23)22(25)18-15-17(28-2)9-10-20(18)29-3/h9-10,15,19,22,27H,4-8,11-14,16H2,1-3H3,(H,24,26)/p+1/t19-,22+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 405.56 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11907716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).