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

C32H40N2O3 — CID 70340829

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

N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide (PubChem CID 70340829) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide
• PubChem CID: 70340829
• Molecular Formula: C32H40N2O3
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.30
• IUPAC Name: N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide
• SMILES: CO[C@]12CC[C@H](N(CC(C)C)C(=O)c3ccc4ccccc4c3)C[C@]1(c1cccc(O)c1)CCN(C)C2
• InChI: InChI=1S/C32H40N2O3/c1-23(2)21-34(30(36)26-13-12-24-8-5-6-9-25(24)18-26)28-14-15-32(37-4)22-33(3)17-16-31(32,20-28)27-10-7-11-29(35)19-27/h5-13,18-19,23,28,35H,14-17,20-22H2,1-4H3/t28-,31-,32-/m0/s1
• InChIKey: KAZKFFJYFKNCNQ-MHDHXZMLSA-N
• XLogP: 5.85
• 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	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide (CID 70340829) is N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide.

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

The canonical SMILES for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide is CO[C@]12CC[C@H](N(CC(C)C)C(=O)c3ccc4ccccc4c3)C[C@]1(c1cccc(O)c1)CCN(C)C2.

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

The InChIKey is KAZKFFJYFKNCNQ-MHDHXZMLSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-23(2)21-34(30(36)26-13-12-24-8-5-6-9-25(24)18-26)28-14-15-32(37-4)22-33(3)17-16-31(32,20-28)27-10-7-11-29(35)19-27/h5-13,18-19,23,28,35H,14-17,20-22H2,1-4H3/t28-,31-,32-/m0/s1.

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

N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide has a molecular weight of 500.68 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide is sourced from PubChem (CID 70340829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).