[3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C34H48N2O3 — CID 70339377

About [3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 70339377) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is [3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 70339377
• Molecular Formula: C34H48N2O3
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.37
• IUPAC Name: [3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2CC[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C3)c1
• InChI: InChI=1S/C34H48N2O3/c1-26(2)24-36(33(38)17-10-6-9-14-28-12-7-5-8-13-28)31-19-18-30-25-35(4)21-20-34(30,23-31)29-15-11-16-32(22-29)39-27(3)37/h5,7-8,11-13,15-16,22,26,30-31H,6,9-10,14,17-21,23-25H2,1-4H3/t30-,31+,34+/m1/s1
• InChIKey: FRJHGENGIXVRRJ-JGBIIJINSA-N
• XLogP: 6.64
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 70339377) is [3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2CC[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C3)c1.

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

The InChIKey is FRJHGENGIXVRRJ-JGBIIJINSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-26(2)24-36(33(38)17-10-6-9-14-28-12-7-5-8-13-28)31-19-18-30-25-35(4)21-20-34(30,23-31)29-15-11-16-32(22-29)39-27(3)37/h5,7-8,11-13,15-16,22,26,30-31H,6,9-10,14,17-21,23-25H2,1-4H3/t30-,31+,34+/m1/s1.

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

[3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 532.77 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70339377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).