[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C37H52N2O4 — CID 67728324

About [(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728324) has the molecular formula C37H52N2O4 and a molecular weight of 588.83 g/mol. Its IUPAC name is [(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 67728324
• Molecular Formula: C37H52N2O4
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.39
• IUPAC Name: [(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)CC(OC(C)=O)[C@@H]2C1
• InChI: InChI=1S/C37H52N2O4/c1-6-21-38-22-20-37(31-17-13-18-33(23-31)42-5)25-32(24-35(34(37)27-38)43-29(4)40)39(26-28(2)3)36(41)19-12-8-11-16-30-14-9-7-10-15-30/h6-7,9-10,13-15,17-18,23,28,32,34-35H,1,8,11-12,16,19-22,24-27H2,2-5H3/t32-,34-,35?,37-/m0/s1
• InChIKey: JJUHKDOGWKOJPP-WRSBZMCQSA-N
• XLogP: 6.82
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
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 [(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The IUPAC name of [(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728324) is [(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

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

The canonical SMILES for [(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)CC(OC(C)=O)[C@@H]2C1.

What is the InChIKey of [(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The InChIKey is JJUHKDOGWKOJPP-WRSBZMCQSA-N. The full InChI is InChI=1S/C37H52N2O4/c1-6-21-38-22-20-37(31-17-13-18-33(23-31)42-5)25-32(24-35(34(37)27-38)43-29(4)40)39(26-28(2)3)36(41)19-12-8-11-16-30-14-9-7-10-15-30/h6-7,9-10,13-15,17-18,23,28,32,34-35H,1,8,11-12,16,19-22,24-27H2,2-5H3/t32-,34-,35?,37-/m0/s1.

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

[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 588.83 g/mol, XLogP of 6.82, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).