[3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C32H42N2O4 — CID 67728707

About [3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 67728707) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is [3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 67728707
• Molecular Formula: C32H42N2O4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.31
• IUPAC Name: [3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2C(O)C[C@@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1
• InChI: InChI=1S/C32H42N2O4/c1-22(2)19-34(31(37)25-8-5-4-6-9-25)27-17-30(36)29-21-33(20-24-12-13-24)15-14-32(29,18-27)26-10-7-11-28(16-26)38-23(3)35/h4-11,16,22,24,27,29-30,36H,12-15,17-21H2,1-3H3/t27-,29?,30?,32?/m1/s1
• InChIKey: MRZLQJVMLDBYSS-NGTWWGBVSA-N
• XLogP: 4.90
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 67728707) is [3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2C(O)C[C@@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1.

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

The InChIKey is MRZLQJVMLDBYSS-NGTWWGBVSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-22(2)19-34(31(37)25-8-5-4-6-9-25)27-17-30(36)29-21-33(20-24-12-13-24)15-14-32(29,18-27)26-10-7-11-28(16-26)38-23(3)35/h4-11,16,22,24,27,29-30,36H,12-15,17-21H2,1-3H3/t27-,29?,30?,32?/m1/s1.

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

[3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 518.70 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 67728707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).