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

C25H31N3O6 — CID 51455848

IUPAC2-[(1S,4aS,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C25H31N3O6/c1-33-21-11-6-17(15-22(21)34-2)24-20-5-3-4-12-25(20,30)13-14-27(24)16-23(29)26-18-7-9-19(10-8-18)28(31)32/h6-11,15,20,24,30H,3-5,12-14,16H2,1-2H3,(H,26,29)/t20-,24-,25+/m1/s1
InChIKeyJQXIKWXARFCYJB-ZPZUNKDASA-N
MW469.54 g/mol
LogP3.92
Rot. Bonds7

About 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

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 (PubChem CID 51455848) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1S,4aS,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-nitrophenyl)acetamide
PubChem CID51455848
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name2-[(1S,4aS,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C25H31N3O6/c1-33-21-11-6-17(15-22(21)34-2)24-20-5-3-4-12-25(20,30)13-14-27(24)16-23(29)26-18-7-9-19(10-8-18)28(31)32/h6-11,15,20,24,30H,3-5,12-14,16H2,1-2H3,(H,26,29)/t20-,24-,25+/m1/s1
InChIKeyJQXIKWXARFCYJB-ZPZUNKDASA-N
XLogP3.92
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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

2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254235
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
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
2-[(1R,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6569001
2-[(1R,4aR,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 6569658
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 51705128
2-[(1S,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 6358247
2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 26917775
2-[(1R,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6568686
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-[(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
2-[(1R)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254158

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 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?
The InChIKey is JQXIKWXARFCYJB-ZPZUNKDASA-N. The full InChI is InChI=1S/C25H31N3O6/c1-33-21-11-6-17(15-22(21)34-2)24-20-5-3-4-12-25(20,30)13-14-27(24)16-23(29)26-18-7-9-19(10-8-18)28(31)32/h6-11,15,20,24,30H,3-5,12-14,16H2,1-2H3,(H,26,29)/t20-,24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51455848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).