N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide

C32H39N2O3+ — CID 67669208

About N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide

N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide (PubChem CID 67669208) has the molecular formula C32H39N2O3+ and a molecular weight of 499.68 g/mol. Its IUPAC name is N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide
• PubChem CID: 67669208
• Molecular Formula: C32H39N2O3+
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.30
• IUPAC Name: N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide
• SMILES: COC12CC[C@@H](NC(=O)c3ccc4ccccc4c3)C[C@]1(c1cccc(O)c1)CC[N@+](C)(CC1CC1)C2
• InChI: InChI=1S/C32H38N2O3/c1-34(21-23-10-11-23)17-16-31(27-8-5-9-29(35)19-27)20-28(14-15-32(31,22-34)37-2)33-30(36)26-13-12-24-6-3-4-7-25(24)18-26/h3-9,12-13,18-19,23,28H,10-11,14-17,20-22H2,1-2H3,(H-,33,35,36)/p+1/t28-,31+,32?,34-/m1/s1
• InChIKey: MSRLQVMCKYQXDH-QHFBSYEGSA-O
• XLogP: 5.41
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide?

The IUPAC name of N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide (CID 67669208) is N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide.

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

The canonical SMILES for N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide is COC12CC[C@@H](NC(=O)c3ccc4ccccc4c3)C[C@]1(c1cccc(O)c1)CC[N@+](C)(CC1CC1)C2.

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

The InChIKey is MSRLQVMCKYQXDH-QHFBSYEGSA-O. The full InChI is InChI=1S/C32H38N2O3/c1-34(21-23-10-11-23)17-16-31(27-8-5-9-29(35)19-27)20-28(14-15-32(31,22-34)37-2)33-30(36)26-13-12-24-6-3-4-7-25(24)18-26/h3-9,12-13,18-19,23,28H,10-11,14-17,20-22H2,1-2H3,(H-,33,35,36)/p+1/t28-,31+,32?,34-/m1/s1.

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

N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide has a molecular weight of 499.68 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4aS,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 67669208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).