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

C31H44N2O3 — CID 67729040

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

N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide (PubChem CID 67729040) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
• PubChem CID: 67729040
• Molecular Formula: C31H44N2O3
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.34
• IUPAC Name: N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
• SMILES: COc1cccc([C@@]23CCN(C)C[C@H]2C(OC)C[C@@H](N(C)C(=O)CCCCCc2ccccc2)C3)c1
• InChI: InChI=1S/C31H44N2O3/c1-32-19-18-31(25-15-11-16-27(20-25)35-3)22-26(21-29(36-4)28(31)23-32)33(2)30(34)17-10-6-9-14-24-12-7-5-8-13-24/h5,7-8,11-13,15-16,20,26,28-29H,6,9-10,14,17-19,21-23H2,1-4H3/t26-,28+,29?,31+/m1/s1
• InChIKey: IJTVITBAYYLDEB-DDVKJDPESA-N
• XLogP: 5.32
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
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-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide?

The IUPAC name of N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide (CID 67729040) is N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide.

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

The canonical SMILES for N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide is COc1cccc([C@@]23CCN(C)C[C@H]2C(OC)C[C@@H](N(C)C(=O)CCCCCc2ccccc2)C3)c1.

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

The InChIKey is IJTVITBAYYLDEB-DDVKJDPESA-N. The full InChI is InChI=1S/C31H44N2O3/c1-32-19-18-31(25-15-11-16-27(20-25)35-3)22-26(21-29(36-4)28(31)23-32)33(2)30(34)17-10-6-9-14-24-12-7-5-8-13-24/h5,7-8,11-13,15-16,20,26,28-29H,6,9-10,14,17-19,21-23H2,1-4H3/t26-,28+,29?,31+/m1/s1.

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

N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide has a molecular weight of 492.70 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide is sourced from PubChem (CID 67729040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).