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

C36H50N2O4 — CID 70336783

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

[4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 70336783) has the molecular formula C36H50N2O4 and a molecular weight of 574.81 g/mol. Its IUPAC name is [4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

• Compound Name: [4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• PubChem CID: 70336783
• Molecular Formula: C36H50N2O4
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.38
• IUPAC Name: [4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• SMILES: C=CCN1CCC2(c3cccc(O)c3)CC(N(CC(C)C)C(=O)CCCCCc3ccccc3)CCC2(OC(C)=O)C1
• InChI: InChI=1S/C36H50N2O4/c1-5-22-37-23-21-35(31-16-12-17-33(40)24-31)25-32(19-20-36(35,27-37)42-29(4)39)38(26-28(2)3)34(41)18-11-7-10-15-30-13-8-6-9-14-30/h5-6,8-9,12-14,16-17,24,28,32,40H,1,7,10-11,15,18-23,25-27H2,2-4H3
• InChIKey: HJDUICSOOKAXMI-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	6.66
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-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The IUPAC name of [4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 70336783) is [4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

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

The canonical SMILES for [4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is C=CCN1CCC2(c3cccc(O)c3)CC(N(CC(C)C)C(=O)CCCCCc3ccccc3)CCC2(OC(C)=O)C1.

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

The InChIKey is HJDUICSOOKAXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O4/c1-5-22-37-23-21-35(31-16-12-17-33(40)24-31)25-32(19-20-36(35,27-37)42-29(4)39)38(26-28(2)3)34(41)18-11-7-10-15-30-13-8-6-9-14-30/h5-6,8-9,12-14,16-17,24,28,32,40H,1,7,10-11,15,18-23,25-27H2,2-4H3.

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

[4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 574.81 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 70336783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).