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

C35H44Cl2N2O5 — CID 67728658

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

[4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728658) has the molecular formula C35H44Cl2N2O5 and a molecular weight of 643.65 g/mol. Its IUPAC name is [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 67728658
• Molecular Formula: C35H44Cl2N2O5
• Molecular Weight: 643.65 g/mol
• Exact Mass: 642.26
• IUPAC Name: [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2C(OC(C)=O)CC(N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
• InChI: InChI=1S/C35H44Cl2N2O5/c1-22(2)19-39(34(42)15-26-10-11-31(36)32(37)14-26)28-17-33(44-24(4)41)30-21-38(20-25-8-9-25)13-12-35(30,18-28)27-6-5-7-29(16-27)43-23(3)40/h5-7,10-11,14,16,22,25,28,30,33H,8-9,12-13,15,17-21H2,1-4H3
• InChIKey: BCEAMCUNHUWZDM-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.65
LogP ≤ 5	6.71
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 [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The IUPAC name of [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728658) is [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

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

The canonical SMILES for [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2C(OC(C)=O)CC(N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.

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

The InChIKey is BCEAMCUNHUWZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44Cl2N2O5/c1-22(2)19-39(34(42)15-26-10-11-31(36)32(37)14-26)28-17-33(44-24(4)41)30-21-38(20-25-8-9-25)13-12-35(30,18-28)27-6-5-7-29(16-27)43-23(3)40/h5-7,10-11,14,16,22,25,28,30,33H,8-9,12-13,15,17-21H2,1-4H3.

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

[4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 643.65 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).