[4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C33H44N2O4 — CID 22441373

About [4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 22441373) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is [4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 22441373
• Molecular Formula: C33H44N2O4
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.33
• IUPAC Name: [4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: C=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)CCCCCc3ccccc3)CC(OC(C)=O)C2C1
• InChI: InChI=1S/C33H44N2O4/c1-4-19-35-20-18-33(27-15-11-16-29(21-27)38-3)23-28(22-31(30(33)24-35)39-25(2)36)34-32(37)17-10-6-9-14-26-12-7-5-8-13-26/h4-5,7-8,11-13,15-16,21,28,30-31H,1,6,9-10,14,17-20,22-24H2,2-3H3,(H,34,37)
• InChIKey: TWVAKUIWQADJBG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 22441373) is [4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

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

The canonical SMILES for [4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is C=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)CCCCCc3ccccc3)CC(OC(C)=O)C2C1.

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

The InChIKey is TWVAKUIWQADJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-4-19-35-20-18-33(27-15-11-16-29(21-27)38-3)23-28(22-31(30(33)24-35)39-25(2)36)34-32(37)17-10-6-9-14-26-12-7-5-8-13-26/h4-5,7-8,11-13,15-16,21,28,30-31H,1,6,9-10,14,17-20,22-24H2,2-3H3,(H,34,37).

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

[4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 532.73 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 22441373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).