N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide

C32H40N2O3 — CID 67728411

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

N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide (PubChem CID 67728411) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide
• PubChem CID: 67728411
• Molecular Formula: C32H40N2O3
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.30
• IUPAC Name: N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide
• SMILES: COc1cccc([C@@]23CCN(C)C[C@H]2C(O)C[C@@H](N(CC(C)C)C(=O)c2ccc4ccccc4c2)C3)c1
• InChI: InChI=1S/C32H40N2O3/c1-22(2)20-34(31(36)25-13-12-23-8-5-6-9-24(23)16-25)27-18-30(35)29-21-33(3)15-14-32(29,19-27)26-10-7-11-28(17-26)37-4/h5-13,16-17,22,27,29-30,35H,14-15,18-21H2,1-4H3/t27-,29+,30?,32+/m1/s1
• InChIKey: ZAGNZTUGGBAVGK-VUUUDBHESA-N
• XLogP: 5.36
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide?

The IUPAC name of N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide (CID 67728411) is N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide.

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

The canonical SMILES for N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide is COc1cccc([C@@]23CCN(C)C[C@H]2C(O)C[C@@H](N(CC(C)C)C(=O)c2ccc4ccccc4c2)C3)c1.

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

The InChIKey is ZAGNZTUGGBAVGK-VUUUDBHESA-N. The full InChI is InChI=1S/C32H40N2O3/c1-22(2)20-34(31(36)25-13-12-23-8-5-6-9-24(23)16-25)27-18-30(35)29-21-33(3)15-14-32(29,19-27)26-10-7-11-28(17-26)37-4/h5-13,16-17,22,27,29-30,35H,14-15,18-21H2,1-4H3/t27-,29+,30?,32+/m1/s1.

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

N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide has a molecular weight of 500.68 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide is sourced from PubChem (CID 67728411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).