N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide

C35H50N2O2 — CID 70338185

About N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide

N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide (PubChem CID 70338185) has the molecular formula C35H50N2O2 and a molecular weight of 530.80 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
• PubChem CID: 70338185
• Molecular Formula: C35H50N2O2
• Molecular Weight: 530.80 g/mol
• Exact Mass: 530.39
• IUPAC Name: N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)CC[C@@H]2C1
• InChI: InChI=1S/C35H50N2O2/c1-5-22-36-23-21-35(30-16-12-17-33(24-30)39-4)25-32(20-19-31(35)27-36)37(26-28(2)3)34(38)18-11-7-10-15-29-13-8-6-9-14-29/h5-6,8-9,12-14,16-17,24,28,31-32H,1,7,10-11,15,18-23,25-27H2,2-4H3/t31-,32+,35+/m1/s1
• InChIKey: YDKPXIVMVGOCOC-RASJINCSSA-N
• XLogP: 7.28
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?

The IUPAC name of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide (CID 70338185) is N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide.

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

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

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

The InChIKey is YDKPXIVMVGOCOC-RASJINCSSA-N. The full InChI is InChI=1S/C35H50N2O2/c1-5-22-36-23-21-35(30-16-12-17-33(24-30)39-4)25-32(20-19-31(35)27-36)37(26-28(2)3)34(38)18-11-7-10-15-29-13-8-6-9-14-29/h5-6,8-9,12-14,16-17,24,28,31-32H,1,7,10-11,15,18-23,25-27H2,2-4H3/t31-,32+,35+/m1/s1.

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

N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide has a molecular weight of 530.80 g/mol, XLogP of 7.28, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide is sourced from PubChem (CID 70338185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).