N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide

C33H43N2O3+ — CID 67668431

About N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide

N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide (PubChem CID 67668431) has the molecular formula C33H43N2O3+ and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide
• PubChem CID: 67668431
• Molecular Formula: C33H43N2O3+
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.33
• IUPAC Name: N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide
• SMILES: COc1cccc([C@]23CC[N@@+](C)(CC(C)C)CC2(OC)CC[C@@H](NC(=O)c2ccc4ccccc4c2)C3)c1
• InChI: InChI=1S/C33H42N2O3/c1-24(2)22-35(3)18-17-32(28-11-8-12-30(20-28)37-4)21-29(15-16-33(32,23-35)38-5)34-31(36)27-14-13-25-9-6-7-10-26(25)19-27/h6-14,19-20,24,29H,15-18,21-23H2,1-5H3/p+1/t29-,32-,33?,35+/m1/s1
• InChIKey: ZSRDYXZPSXPYRB-OETVXTPUSA-O
• XLogP: 5.96
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide?

The IUPAC name of N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide (CID 67668431) is N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide?

The canonical SMILES for N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide is COc1cccc([C@]23CC[N@@+](C)(CC(C)C)CC2(OC)CC[C@@H](NC(=O)c2ccc4ccccc4c2)C3)c1.

What is the InChIKey of N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide?

The InChIKey is ZSRDYXZPSXPYRB-OETVXTPUSA-O. The full InChI is InChI=1S/C33H42N2O3/c1-24(2)22-35(3)18-17-32(28-11-8-12-30(20-28)37-4)21-29(15-16-33(32,23-35)38-5)34-31(36)27-14-13-25-9-6-7-10-26(25)19-27/h6-14,19-20,24,29H,15-18,21-23H2,1-5H3/p+1/t29-,32-,33?,35+/m1/s1.

What are the key properties of N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide?

N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide has a molecular weight of 515.72 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aR,6R)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 67668431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).