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

C34H42Cl2N2O5 — CID 67728540

About [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728540) has the molecular formula C34H42Cl2N2O5 and a molecular weight of 629.63 g/mol. Its IUPAC name is [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 67728540
• Molecular Formula: C34H42Cl2N2O5
• Molecular Weight: 629.63 g/mol
• Exact Mass: 628.25
• IUPAC Name: [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-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(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)C2C1
• InChI: InChI=1S/C34H42Cl2N2O5/c1-6-13-37-14-12-34(26-8-7-9-28(17-26)42-23(4)39)19-27(18-32(29(34)21-37)43-24(5)40)38(20-22(2)3)33(41)16-25-10-11-30(35)31(36)15-25/h6-11,15,17,22,27,29,32H,1,12-14,16,18-21H2,2-5H3
• InChIKey: UNDVWUZPRJUQSM-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	6.49
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]-(2-methylpropyl)amino]-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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728540) is [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-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]-(2-methylpropyl)amino]-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]-(2-methylpropyl)amino]-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(CC(C)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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The InChIKey is UNDVWUZPRJUQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl2N2O5/c1-6-13-37-14-12-34(26-8-7-9-28(17-26)42-23(4)39)19-27(18-32(29(34)21-37)43-24(5)40)38(20-22(2)3)33(41)16-25-10-11-30(35)31(36)15-25/h6-11,15,17,22,27,29,32H,1,12-14,16,18-21H2,2-5H3.

What are the key properties of [4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 629.63 g/mol, XLogP of 6.49, 10 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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).