N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide

C33H48N2O3 — CID 70340221

About N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide

N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide (PubChem CID 70340221) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
• PubChem CID: 70340221
• Molecular Formula: C33H48N2O3
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.37
• IUPAC Name: N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
• SMILES: CO[C@]12CC[C@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)C[C@]1(c1cccc(O)c1)CCN(C)C2
• InChI: InChI=1S/C33H48N2O3/c1-26(2)24-35(31(37)17-10-6-9-14-27-12-7-5-8-13-27)29-18-19-33(38-4)25-34(3)21-20-32(33,23-29)28-15-11-16-30(36)22-28/h5,7-8,11-13,15-16,22,26,29,36H,6,9-10,14,17-21,23-25H2,1-4H3/t29-,32-,33-/m0/s1
• InChIKey: XAIGRKYCBZZQCF-LENAEUCASA-N
• XLogP: 6.19
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?

The IUPAC name of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide (CID 70340221) is N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide.

What is the SMILES notation for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?

The canonical SMILES for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide is CO[C@]12CC[C@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)C[C@]1(c1cccc(O)c1)CCN(C)C2.

What is the InChIKey of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?

The InChIKey is XAIGRKYCBZZQCF-LENAEUCASA-N. The full InChI is InChI=1S/C33H48N2O3/c1-26(2)24-35(31(37)17-10-6-9-14-27-12-7-5-8-13-27)29-18-19-33(38-4)25-34(3)21-20-32(33,23-29)28-15-11-16-30(36)22-28/h5,7-8,11-13,15-16,22,26,29,36H,6,9-10,14,17-21,23-25H2,1-4H3/t29-,32-,33-/m0/s1.

What are the key properties of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?

N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide has a molecular weight of 520.76 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide is sourced from PubChem (CID 70340221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).