[3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C31H42N2O4 — CID 23211856

About [3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 23211856) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is [3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 23211856
• Molecular Formula: C31H42N2O4
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.31
• IUPAC Name: [3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: COC12CCC(NC(=O)CCCCCc3ccccc3)CC1(c1cccc(OC(C)=O)c1)CCN(C)C2
• InChI: InChI=1S/C31H42N2O4/c1-24(34)37-28-15-10-14-26(21-28)30-19-20-33(2)23-31(30,36-3)18-17-27(22-30)32-29(35)16-9-5-8-13-25-11-6-4-7-12-25/h4,6-7,10-12,14-15,21,27H,5,8-9,13,16-20,22-23H2,1-3H3,(H,32,35)
• InChIKey: ADCXXCDACWIBED-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	5.04
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-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 23211856) is [3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is COC12CCC(NC(=O)CCCCCc3ccccc3)CC1(c1cccc(OC(C)=O)c1)CCN(C)C2.

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

The InChIKey is ADCXXCDACWIBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-24(34)37-28-15-10-14-26(21-28)30-19-20-33(2)23-31(30,36-3)18-17-27(22-30)32-29(35)16-9-5-8-13-25-11-6-4-7-12-25/h4,6-7,10-12,14-15,21,27H,5,8-9,13,16-20,22-23H2,1-3H3,(H,32,35).

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

[3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 506.69 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[8a-methoxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 23211856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).