[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C29H34Cl2N2O5 — CID 67728811

About [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728811) has the molecular formula C29H34Cl2N2O5 and a molecular weight of 561.51 g/mol. Its IUPAC name is [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 67728811
• Molecular Formula: C29H34Cl2N2O5
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.18
• IUPAC Name: [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
• InChI: InChI=1S/C29H34Cl2N2O5/c1-18(34)37-23-7-5-6-21(14-23)29-10-11-32(3)17-24(29)27(38-19(2)35)15-22(16-29)33(4)28(36)13-20-8-9-25(30)26(31)12-20/h5-9,12,14,22,24,27H,10-11,13,15-17H2,1-4H3/t22-,24+,27?,29+/m1/s1
• InChIKey: AQKNDPMFFXWRAV-ZWRPHDHQSA-N
• XLogP: 4.90
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The IUPAC name of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728811) is [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

What is the SMILES notation for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The canonical SMILES for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.

What is the InChIKey of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The InChIKey is AQKNDPMFFXWRAV-ZWRPHDHQSA-N. The full InChI is InChI=1S/C29H34Cl2N2O5/c1-18(34)37-23-7-5-6-21(14-23)29-10-11-32(3)17-24(29)27(38-19(2)35)15-22(16-29)33(4)28(36)13-20-8-9-25(30)26(31)12-20/h5-9,12,14,22,24,27H,10-11,13,15-17H2,1-4H3/t22-,24+,27?,29+/m1/s1.

What are the key properties of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 561.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).