[3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C33H44N2O4 — CID 57040879

About [3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 57040879) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is [3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 57040879
• Molecular Formula: C33H44N2O4
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.33
• IUPAC Name: [3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: COC12CCC(N(CC(C)C)C(=O)c3ccccc3)CC1(c1cccc(OC(C)=O)c1)CCN(CC1CC1)C2
• InChI: InChI=1S/C33H44N2O4/c1-24(2)21-35(31(37)27-9-6-5-7-10-27)29-15-16-33(38-4)23-34(22-26-13-14-26)18-17-32(33,20-29)28-11-8-12-30(19-28)39-25(3)36/h5-12,19,24,26,29H,13-18,20-23H2,1-4H3
• InChIKey: GNBBWEMEAVUMEM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
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-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 57040879) is [3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is COC12CCC(N(CC(C)C)C(=O)c3ccccc3)CC1(c1cccc(OC(C)=O)c1)CCN(CC1CC1)C2.

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

The InChIKey is GNBBWEMEAVUMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-24(2)21-35(31(37)27-9-6-5-7-10-27)29-15-16-33(38-4)23-34(22-26-13-14-26)18-17-32(33,20-29)28-11-8-12-30(19-28)39-25(3)36/h5-12,19,24,26,29H,13-18,20-23H2,1-4H3.

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

[3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 532.73 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 57040879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).