[3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C31H38N2O6 — CID 70337471

About [3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 70337471) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is [3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 70337471
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: [3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(C)C(=O)OCc3ccccc3)CCC2(OC(C)=O)C1
• InChI: InChI=1S/C31H38N2O6/c1-5-17-33-18-16-30(26-12-9-13-28(19-26)38-23(2)34)20-27(14-15-31(30,22-33)39-24(3)35)32(4)29(36)37-21-25-10-7-6-8-11-25/h5-13,19,27H,1,14-18,20-22H2,2-4H3
• InChIKey: INNKIMQLUIBQLZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 70337471) is [3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(C)C(=O)OCc3ccccc3)CCC2(OC(C)=O)C1.

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

The InChIKey is INNKIMQLUIBQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-5-17-33-18-16-30(26-12-9-13-28(19-26)38-23(2)34)20-27(14-15-31(30,22-33)39-24(3)35)32(4)29(36)37-21-25-10-7-6-8-11-25/h5-13,19,27H,1,14-18,20-22H2,2-4H3.

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

[3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 534.65 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70337471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).