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

C38H54N2O4 — CID 67728167

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

[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728167) has the molecular formula C38H54N2O4 and a molecular weight of 602.86 g/mol. Its IUPAC name is [(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 67728167
• Molecular Formula: C38H54N2O4
• Molecular Weight: 602.86 g/mol
• Exact Mass: 602.41
• IUPAC Name: [(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(OC(C)=O)C[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C3)c1
• InChI: InChI=1S/C38H54N2O4/c1-28(2)25-40(37(42)17-10-6-9-14-30-12-7-5-8-13-30)33-23-36(44-29(3)41)35-27-39(26-31-18-19-31)21-20-38(35,24-33)32-15-11-16-34(22-32)43-4/h5,7-8,11-13,15-16,22,28,31,33,35-36H,6,9-10,14,17-21,23-27H2,1-4H3/t33-,35-,36?,38-/m0/s1
• InChIKey: NXRCKMBXADZULW-BLJLQDDISA-N
• XLogP: 7.05
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.86
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728167) is [(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

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

The canonical SMILES for [(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(OC(C)=O)C[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C3)c1.

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

The InChIKey is NXRCKMBXADZULW-BLJLQDDISA-N. The full InChI is InChI=1S/C38H54N2O4/c1-28(2)25-40(37(42)17-10-6-9-14-30-12-7-5-8-13-30)33-23-36(44-29(3)41)35-27-39(26-31-18-19-31)21-20-38(35,24-33)32-15-11-16-34(22-32)43-4/h5,7-8,11-13,15-16,22,28,31,33,35-36H,6,9-10,14,17-21,23-27H2,1-4H3/t33-,35-,36?,38-/m0/s1.

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

[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 602.86 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).