2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide

C24H29ClN2O3 — CID 7562016

IUPAC2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
SMILESCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O3/c1-30-21-8-3-2-6-19(21)23-20-7-4-5-13-24(20,29)14-15-27(23)16-22(28)26-18-11-9-17(25)10-12-18/h2-3,6,8-12,20,23,29H,4-5,7,13-16H2,1H3,(H,26,28)/t20-,23-,24-/m0/s1
InChIKeyIHCWICSXMPBRIK-OYDLWJJNSA-N
MW428.96 g/mol
LogP4.66
Rot. Bonds5

About 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide

2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 7562016) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
PubChem CID7562016
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
SMILESCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O3/c1-30-21-8-3-2-6-19(21)23-20-7-4-5-13-24(20,29)14-15-27(23)16-22(28)26-18-11-9-17(25)10-12-18/h2-3,6,8-12,20,23,29H,4-5,7,13-16H2,1H3,(H,26,28)/t20-,23-,24-/m0/s1
InChIKeyIHCWICSXMPBRIK-OYDLWJJNSA-N
XLogP4.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-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,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 11888606
2-[(1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 2021262
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
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-[(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
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,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,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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 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) is 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide is COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is IHCWICSXMPBRIK-OYDLWJJNSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-30-21-8-3-2-6-19(21)23-20-7-4-5-13-24(20,29)14-15-27(23)16-22(28)26-18-11-9-17(25)10-12-18/h2-3,6,8-12,20,23,29H,4-5,7,13-16H2,1H3,(H,26,28)/t20-,23-,24-/m0/s1.
What are the key properties of 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide?
2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 428.96 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 7562016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).