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

C31H40Cl2N2O4 — CID 67728639

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

[6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728639) has the molecular formula C31H40Cl2N2O4 and a molecular weight of 575.58 g/mol. Its IUPAC name is [6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 67728639
• Molecular Formula: C31H40Cl2N2O4
• Molecular Weight: 575.58 g/mol
• Exact Mass: 574.24
• IUPAC Name: [6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: COc1cccc(C23CCN(C)CC2C(OC(C)=O)CC(N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
• InChI: InChI=1S/C31H40Cl2N2O4/c1-20(2)18-35(30(37)14-22-9-10-27(32)28(33)13-22)24-16-29(39-21(3)36)26-19-34(4)12-11-31(26,17-24)23-7-6-8-25(15-23)38-5/h6-10,13,15,20,24,26,29H,11-12,14,16-19H2,1-5H3
• InChIKey: KCLQWUYDCVVYKG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The IUPAC name of [6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728639) is [6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

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

The canonical SMILES for [6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is COc1cccc(C23CCN(C)CC2C(OC(C)=O)CC(N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.

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

The InChIKey is KCLQWUYDCVVYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N2O4/c1-20(2)18-35(30(37)14-22-9-10-27(32)28(33)13-22)24-16-29(39-21(3)36)26-19-34(4)12-11-31(26,17-24)23-7-6-8-25(15-23)38-5/h6-10,13,15,20,24,26,29H,11-12,14,16-19H2,1-5H3.

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

[6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 575.58 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).