[4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C31H36Cl2N2O5 — CID 67728697

About [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728697) has the molecular formula C31H36Cl2N2O5 and a molecular weight of 587.54 g/mol. Its IUPAC name is [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 67728697
• Molecular Formula: C31H36Cl2N2O5
• Molecular Weight: 587.54 g/mol
• Exact Mass: 586.20
• IUPAC Name: [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)C2C1
• InChI: InChI=1S/C31H36Cl2N2O5/c1-5-12-35-13-11-31(23-7-6-8-25(16-23)39-20(2)36)18-24(17-29(26(31)19-35)40-21(3)37)34(4)30(38)15-22-9-10-27(32)28(33)14-22/h5-10,14,16,24,26,29H,1,11-13,15,17-19H2,2-4H3
• InChIKey: ATVLQMMPVDLPFZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728697) is [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

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

The canonical SMILES for [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)C2C1.

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

The InChIKey is ATVLQMMPVDLPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O5/c1-5-12-35-13-11-31(23-7-6-8-25(16-23)39-20(2)36)18-24(17-29(26(31)19-35)40-21(3)37)34(4)30(38)15-22-9-10-27(32)28(33)14-22/h5-10,14,16,24,26,29H,1,11-13,15,17-19H2,2-4H3.

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

[4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 587.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).