[6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C32H42N2O4 — CID 19071724

About [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 19071724) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

• Compound Name: [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• PubChem CID: 19071724
• Molecular Formula: C32H42N2O4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.31
• IUPAC Name: [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• SMILES: C=CCN1CCC2(c3cccc(OC)c3)CC(N(CC(C)C)C(=O)c3ccccc3)CCC2(OC(C)=O)C1
• InChI: InChI=1S/C32H42N2O4/c1-6-18-33-19-17-31(27-13-10-14-29(20-27)37-5)21-28(15-16-32(31,23-33)38-25(4)35)34(22-24(2)3)30(36)26-11-8-7-9-12-26/h6-14,20,24,28H,1,15-19,21-23H2,2-5H3
• InChIKey: MDXJOXKRZHMSKY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The IUPAC name of [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 19071724) is [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

What is the SMILES notation for [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The canonical SMILES for [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is C=CCN1CCC2(c3cccc(OC)c3)CC(N(CC(C)C)C(=O)c3ccccc3)CCC2(OC(C)=O)C1.

What is the InChIKey of [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The InChIKey is MDXJOXKRZHMSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-6-18-33-19-17-31(27-13-10-14-29(20-27)37-5)21-28(15-16-32(31,23-33)38-25(4)35)34(22-24(2)3)30(36)26-11-8-7-9-12-26/h6-14,20,24,28H,1,15-19,21-23H2,2-5H3.

What are the key properties of [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

[6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 518.70 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 19071724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).