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

C32H45N2O2+ — CID 67671188

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

N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-6-phenylhexanamide (PubChem CID 67671188) has the molecular formula C32H45N2O2+ and a molecular weight of 489.72 g/mol. Its IUPAC name is N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-6-phenylhexanamide
• PubChem CID: 67671188
• Molecular Formula: C32H45N2O2+
• Molecular Weight: 489.72 g/mol
• Exact Mass: 489.35
• IUPAC Name: N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-6-phenylhexanamide
• SMILES: C[N@+]1(CC2CC2)CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)CCCCCc3ccccc3)CCC2C1
• InChI: InChI=1S/C32H44N2O2/c1-34(23-26-15-16-26)20-19-32(27-12-8-13-30(35)21-27)22-29(18-17-28(32)24-34)33-31(36)14-7-3-6-11-25-9-4-2-5-10-25/h2,4-5,8-10,12-13,21,26,28-29H,3,6-7,11,14-20,22-24H2,1H3,(H-,33,35,36)/p+1/t28?,29-,32+,34-/m1/s1
• InChIKey: SBJATRZHFBQWEE-APEWATBQSA-O
• XLogP: 5.98
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.72
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-6-phenylhexanamide (CID 67671188) is N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-6-phenylhexanamide.

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

The canonical SMILES for N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-6-phenylhexanamide is C[N@+]1(CC2CC2)CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)CCCCCc3ccccc3)CCC2C1.

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

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

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

N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-6-phenylhexanamide has a molecular weight of 489.72 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-6-phenylhexanamide is sourced from PubChem (CID 67671188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).