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

C34H48N2O4 — CID 70341072

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

[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 70341072) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 70341072
• Molecular Formula: C34H48N2O4
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.36
• IUPAC Name: [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc([C@@]23CCN(C)C[C@@]2(O)CC[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C3)c1
• InChI: InChI=1S/C34H48N2O4/c1-26(2)24-36(32(38)17-10-6-9-14-28-12-7-5-8-13-28)30-18-19-34(39)25-35(4)21-20-33(34,23-30)29-15-11-16-31(22-29)40-27(3)37/h5,7-8,11-13,15-16,22,26,30,39H,6,9-10,14,17-21,23-25H2,1-4H3/t30-,33-,34-/m0/s1
• InChIKey: PWIGWYVLZJGGLI-SKTSAMEXSA-N
• XLogP: 5.76
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	5.76
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 70341072) is [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

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

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

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

The InChIKey is PWIGWYVLZJGGLI-SKTSAMEXSA-N. The full InChI is InChI=1S/C34H48N2O4/c1-26(2)24-36(32(38)17-10-6-9-14-28-12-7-5-8-13-28)30-18-19-34(39)25-35(4)21-20-33(34,23-30)29-15-11-16-31(22-29)40-27(3)37/h5,7-8,11-13,15-16,22,26,30,39H,6,9-10,14,17-21,23-25H2,1-4H3/t30-,33-,34-/m0/s1.

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

[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 548.77 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70341072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).