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

C31H40N2O5 — CID 18662509

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

[3-[(4aS,6R,8aR)-8a-acetyloxy-6-[benzoyl(2-methylpropyl)amino]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 18662509) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is [3-[(4aS,6R,8aR)-8a-acetyloxy-6-[benzoyl(2-methylpropyl)amino]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aS,6R,8aR)-8a-acetyloxy-6-[benzoyl(2-methylpropyl)amino]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 18662509
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: [3-[(4aS,6R,8aR)-8a-acetyloxy-6-[benzoyl(2-methylpropyl)amino]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc([C@@]23CCN(C)C[C@@]2(OC(C)=O)CC[C@@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1
• InChI: InChI=1S/C31H40N2O5/c1-22(2)20-33(29(36)25-10-7-6-8-11-25)27-14-15-31(38-24(4)35)21-32(5)17-16-30(31,19-27)26-12-9-13-28(18-26)37-23(3)34/h6-13,18,22,27H,14-17,19-21H2,1-5H3/t27-,30+,31+/m1/s1
• InChIKey: DQLDOMHBUMRQMK-RDAHNBDFSA-N
• XLogP: 4.84
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(4aS,6R,8aR)-8a-acetyloxy-6-[benzoyl(2-methylpropyl)amino]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 18662509) is [3-[(4aS,6R,8aR)-8a-acetyloxy-6-[benzoyl(2-methylpropyl)amino]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(4aS,6R,8aR)-8a-acetyloxy-6-[benzoyl(2-methylpropyl)amino]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc([C@@]23CCN(C)C[C@@]2(OC(C)=O)CC[C@@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1.

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

The InChIKey is DQLDOMHBUMRQMK-RDAHNBDFSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-22(2)20-33(29(36)25-10-7-6-8-11-25)27-14-15-31(38-24(4)35)21-32(5)17-16-30(31,19-27)26-12-9-13-28(18-26)37-23(3)34/h6-13,18,22,27H,14-17,19-21H2,1-5H3/t27-,30+,31+/m1/s1.

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

[3-[(4aS,6R,8aR)-8a-acetyloxy-6-[benzoyl(2-methylpropyl)amino]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 520.67 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aS,6R,8aR)-8a-acetyloxy-6-[benzoyl(2-methylpropyl)amino]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 18662509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).