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

C31H42N2O3 — CID 67728302

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

N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide (PubChem CID 67728302) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
• PubChem CID: 67728302
• Molecular Formula: C31H42N2O3
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.32
• IUPAC Name: N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)CCCCCc3ccccc3)CC(O)[C@@H]2C1
• InChI: InChI=1S/C31H42N2O3/c1-3-18-33-19-17-31(25-14-10-15-27(34)20-25)22-26(21-29(35)28(31)23-33)32(2)30(36)16-9-5-8-13-24-11-6-4-7-12-24/h3-4,6-7,10-12,14-15,20,26,28-29,34-35H,1,5,8-9,13,16-19,21-23H2,2H3/t26-,28-,29?,31-/m0/s1
• InChIKey: DKSCPAOCIGSPFB-PYHAKDNVSA-N
• XLogP: 4.92
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
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-[(4aR,6R,8aS)-8-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide?

The IUPAC name of N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide (CID 67728302) is N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide.

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

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

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

The InChIKey is DKSCPAOCIGSPFB-PYHAKDNVSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-3-18-33-19-17-31(25-14-10-15-27(34)20-25)22-26(21-29(35)28(31)23-33)32(2)30(36)16-9-5-8-13-24-11-6-4-7-12-24/h3-4,6-7,10-12,14-15,20,26,28-29,34-35H,1,5,8-9,13,16-19,21-23H2,2H3/t26-,28-,29?,31-/m0/s1.

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

N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide has a molecular weight of 490.69 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide is sourced from PubChem (CID 67728302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).