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

C32H44N2O2 — CID 70337399

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

N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide (PubChem CID 70337399) has the molecular formula C32H44N2O2 and a molecular weight of 488.72 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
• PubChem CID: 70337399
• Molecular Formula: C32H44N2O2
• Molecular Weight: 488.72 g/mol
• Exact Mass: 488.34
• IUPAC Name: N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
• SMILES: CN(C(=O)CCCCCc1ccccc1)[C@@H]1CC[C@@H]2CN(CC3CC3)CC[C@@]2(c2cccc(O)c2)C1
• InChI: InChI=1S/C32H44N2O2/c1-33(31(36)14-7-3-6-11-25-9-4-2-5-10-25)29-18-17-28-24-34(23-26-15-16-26)20-19-32(28,22-29)27-12-8-13-30(35)21-27/h2,4-5,8-10,12-13,21,26,28-29,35H,3,6-7,11,14-20,22-24H2,1H3/t28-,29-,32+/m1/s1
• InChIKey: LMSDXZMGBVWBCS-PUCLRWMGSA-N
• XLogP: 6.18
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide (CID 70337399) is N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-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)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide?

The canonical SMILES for N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide is CN(C(=O)CCCCCc1ccccc1)[C@@H]1CC[C@@H]2CN(CC3CC3)CC[C@@]2(c2cccc(O)c2)C1.

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

The InChIKey is LMSDXZMGBVWBCS-PUCLRWMGSA-N. The full InChI is InChI=1S/C32H44N2O2/c1-33(31(36)14-7-3-6-11-25-9-4-2-5-10-25)29-18-17-28-24-34(23-26-15-16-26)20-19-32(28,22-29)27-12-8-13-30(35)21-27/h2,4-5,8-10,12-13,21,26,28-29,35H,3,6-7,11,14-20,22-24H2,1H3/t28-,29-,32+/m1/s1.

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

N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide has a molecular weight of 488.72 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide is sourced from PubChem (CID 70337399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).