2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide

C25H30Cl2N2O4 — CID 93117690

IUPAC2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C25H30Cl2N2O4/c1-32-17-7-9-22(33-2)18(14-17)24-19-5-3-4-10-25(19,31)11-12-29(24)15-23(30)28-21-8-6-16(26)13-20(21)27/h6-9,13-14,19,24,31H,3-5,10-12,15H2,1-2H3,(H,28,30)/t19-,24+,25-/m0/s1
InChIKeySSEZSPJVVSTERA-OWAUWMPXSA-N
MW493.43 g/mol
LogP5.32
Rot. Bonds6

About 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide

2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide (PubChem CID 93117690) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide
PubChem CID93117690
Molecular FormulaC25H30Cl2N2O4
Molecular Weight493.43 g/mol
Exact Mass492.16
IUPAC Name2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C25H30Cl2N2O4/c1-32-17-7-9-22(33-2)18(14-17)24-19-5-3-4-10-25(19,31)11-12-29(24)15-23(30)28-21-8-6-16(26)13-20(21)27/h6-9,13-14,19,24,31H,3-5,10-12,15H2,1-2H3,(H,28,30)/t19-,24+,25-/m0/s1
InChIKeySSEZSPJVVSTERA-OWAUWMPXSA-N
XLogP5.32
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide with MolForge

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Related Compounds

2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide
CID 2011088
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
ethyl 2-[[2-[(1S,4aR,8aR)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]benzoate
CID 124825551
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
2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 7562016
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)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide
CID 125407333
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)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254235
N-(2-chloro-4-fluorophenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 16566283
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-(5-chloro-2-methylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831667

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide (CID 93117690) is 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide is COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide?
The InChIKey is SSEZSPJVVSTERA-OWAUWMPXSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-32-17-7-9-22(33-2)18(14-17)24-19-5-3-4-10-25(19,31)11-12-29(24)15-23(30)28-21-8-6-16(26)13-20(21)27/h6-9,13-14,19,24,31H,3-5,10-12,15H2,1-2H3,(H,28,30)/t19-,24+,25-/m0/s1.
What are the key properties of 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide?
2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 493.43 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 93117690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).