[3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C35H42N2O4 — CID 67728161

About [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 67728161) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 67728161
• Molecular Formula: C35H42N2O4
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.31
• IUPAC Name: [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(CC(C)C)C(=O)c3ccc4ccccc4c3)CC(O)C2C1
• InChI: InChI=1S/C35H42N2O4/c1-5-16-36-17-15-35(29-11-8-12-31(19-29)41-25(4)38)21-30(20-33(39)32(35)23-36)37(22-24(2)3)34(40)28-14-13-26-9-6-7-10-27(26)18-28/h5-14,18-19,24,30,32-33,39H,1,15-17,20-23H2,2-4H3
• InChIKey: VYFPITGXYXQFQM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 67728161) is [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(CC(C)C)C(=O)c3ccc4ccccc4c3)CC(O)C2C1.

What is the InChIKey of [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The InChIKey is VYFPITGXYXQFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-5-16-36-17-15-35(29-11-8-12-31(19-29)41-25(4)38)21-30(20-33(39)32(35)23-36)37(22-24(2)3)34(40)28-14-13-26-9-6-7-10-27(26)18-28/h5-14,18-19,24,30,32-33,39H,1,15-17,20-23H2,2-4H3.

What are the key properties of [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

[3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 554.73 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 67728161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).