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

C32H44N2O3 — CID 70341103

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

N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide (PubChem CID 70341103) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide
• PubChem CID: 70341103
• Molecular Formula: C32H44N2O3
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.34
• IUPAC Name: N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](N(C)C(=O)CCCCCc3ccccc3)CC[C@]2(O)C1
• InChI: InChI=1S/C32H44N2O3/c1-4-21-34-22-20-31(27-15-11-16-29(23-27)37-3)24-28(18-19-32(31,36)25-34)33(2)30(35)17-10-6-9-14-26-12-7-5-8-13-26/h4-5,7-8,11-13,15-16,23,28,36H,1,6,9-10,14,17-22,24-25H2,2-3H3/t28-,31+,32+/m1/s1
• InChIKey: UJVLROAQCMWGRH-DPFTZIENSA-N
• XLogP: 5.37
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	5.37
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-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide?

The IUPAC name of N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide (CID 70341103) is N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide.

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

The canonical SMILES for N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](N(C)C(=O)CCCCCc3ccccc3)CC[C@]2(O)C1.

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

The InChIKey is UJVLROAQCMWGRH-DPFTZIENSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-4-21-34-22-20-31(27-15-11-16-29(23-27)37-3)24-28(18-19-32(31,36)25-34)33(2)30(35)17-10-6-9-14-26-12-7-5-8-13-26/h4-5,7-8,11-13,15-16,23,28,36H,1,6,9-10,14,17-22,24-25H2,2-3H3/t28-,31+,32+/m1/s1.

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

N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide has a molecular weight of 504.72 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide is sourced from PubChem (CID 70341103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).