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

C32H44N2O3 — CID 22441226

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

N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide (PubChem CID 22441226) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide
• PubChem CID: 22441226
• Molecular Formula: C32H44N2O3
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.34
• IUPAC Name: N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide
• SMILES: COC1CC(NC(=O)CCCCCc2ccccc2)CC2(c3cccc(O)c3)CCN(CC3CC3)CC12
• InChI: InChI=1S/C32H44N2O3/c1-37-30-20-27(33-31(36)14-7-3-6-11-24-9-4-2-5-10-24)21-32(26-12-8-13-28(35)19-26)17-18-34(23-29(30)32)22-25-15-16-25/h2,4-5,8-10,12-13,19,25,27,29-30,35H,3,6-7,11,14-18,20-23H2,1H3,(H,33,36)
• InChIKey: VHQUZPUDIFSGIP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
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-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide?

The IUPAC name of N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide (CID 22441226) is N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide.

What is the SMILES notation for N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide?

The canonical SMILES for N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide is COC1CC(NC(=O)CCCCCc2ccccc2)CC2(c3cccc(O)c3)CCN(CC3CC3)CC12.

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

The InChIKey is VHQUZPUDIFSGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-37-30-20-27(33-31(36)14-7-3-6-11-24-9-4-2-5-10-24)21-32(26-12-8-13-28(35)19-26)17-18-34(23-29(30)32)22-25-15-16-25/h2,4-5,8-10,12-13,19,25,27,29-30,35H,3,6-7,11,14-18,20-23H2,1H3,(H,33,36).

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

N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide has a molecular weight of 504.72 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide is sourced from PubChem (CID 22441226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).