N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide

C32H44N2O3 — CID 23211848

About N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide

N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide (PubChem CID 23211848) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
• PubChem CID: 23211848
• Molecular Formula: C32H44N2O3
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.34
• IUPAC Name: N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
• SMILES: C=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)CCCCCc3ccccc3)CCC2(OC)C1
• InChI: InChI=1S/C32H44N2O3/c1-4-21-34-22-20-31(27-15-11-16-29(23-27)36-2)24-28(18-19-32(31,25-34)37-3)33-30(35)17-10-6-9-14-26-12-7-5-8-13-26/h4-5,7-8,11-13,15-16,23,28H,1,6,9-10,14,17-22,24-25H2,2-3H3,(H,33,35)
• InChIKey: OLFSHSBTDLTZGG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?

The IUPAC name of N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide (CID 23211848) is N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide.

What is the SMILES notation for N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?

The canonical SMILES for N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide is C=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)CCCCCc3ccccc3)CCC2(OC)C1.

What is the InChIKey of N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?

The InChIKey is OLFSHSBTDLTZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-4-21-34-22-20-31(27-15-11-16-29(23-27)36-2)24-28(18-19-32(31,25-34)37-3)33-30(35)17-10-6-9-14-26-12-7-5-8-13-26/h4-5,7-8,11-13,15-16,23,28H,1,6,9-10,14,17-22,24-25H2,2-3H3,(H,33,35).

What are the key properties of N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide?

N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide has a molecular weight of 504.72 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide is sourced from PubChem (CID 23211848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).