N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

C31H40Cl2N2O3 — CID 67728473

About N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (PubChem CID 67728473) has the molecular formula C31H40Cl2N2O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
• PubChem CID: 67728473
• Molecular Formula: C31H40Cl2N2O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 558.24
• IUPAC Name: N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(O)[C@@H]2C1
• InChI: InChI=1S/C31H40Cl2N2O3/c1-5-12-34-13-11-31(23-7-6-8-25(16-23)38-4)18-24(17-29(36)26(31)20-34)35(19-21(2)3)30(37)15-22-9-10-27(32)28(33)14-22/h5-10,14,16,21,24,26,29,36H,1,11-13,15,17-20H2,2-4H3/t24-,26-,29?,31-/m0/s1
• InChIKey: RNLLALHAGKVIEC-ZZYVWBIFSA-N
• XLogP: 6.00
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The IUPAC name of N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (CID 67728473) is N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

What is the SMILES notation for N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The canonical SMILES for N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(O)[C@@H]2C1.

What is the InChIKey of N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The InChIKey is RNLLALHAGKVIEC-ZZYVWBIFSA-N. The full InChI is InChI=1S/C31H40Cl2N2O3/c1-5-12-34-13-11-31(23-7-6-8-25(16-23)38-4)18-24(17-29(36)26(31)20-34)35(19-21(2)3)30(37)15-22-9-10-27(32)28(33)14-22/h5-10,14,16,21,24,26,29,36H,1,11-13,15,17-20H2,2-4H3/t24-,26-,29?,31-/m0/s1.

What are the key properties of N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide has a molecular weight of 559.58 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 67728473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).