N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

C39H44Cl2N2O5 — CID 57162768

About N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (PubChem CID 57162768) has the molecular formula C39H44Cl2N2O5 and a molecular weight of 691.70 g/mol. Its IUPAC name is N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
• PubChem CID: 57162768
• Molecular Formula: C39H44Cl2N2O5
• Molecular Weight: 691.70 g/mol
• Exact Mass: 690.26
• IUPAC Name: N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
• SMILES: COCC(=O)c1cc2c3c(c1O)OC1C(N(CC(C)C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@H]4[C@@H](C2)N(CCc2ccccc2)CC[C@]314
• InChI: InChI=1S/C39H44Cl2N2O5/c1-23(2)21-43(34(45)18-25-9-11-29(40)30(41)17-25)31-12-10-28-32-20-26-19-27(33(44)22-47-3)36(46)37-35(26)39(28,38(31)48-37)14-16-42(32)15-13-24-7-5-4-6-8-24/h4-9,11,17,19,23,28,31-32,38,46H,10,12-16,18,20-22H2,1-3H3/t28-,31?,32+,38?,39-/m0/s1
• InChIKey: UCLRGUVVGLZFHW-JQCHSZSUSA-N
• XLogP: 6.91
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The IUPAC name of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (CID 57162768) is N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

What is the SMILES notation for N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The canonical SMILES for N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is COCC(=O)c1cc2c3c(c1O)OC1C(N(CC(C)C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@H]4[C@@H](C2)N(CCc2ccccc2)CC[C@]314.

What is the InChIKey of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The InChIKey is UCLRGUVVGLZFHW-JQCHSZSUSA-N. The full InChI is InChI=1S/C39H44Cl2N2O5/c1-23(2)21-43(34(45)18-25-9-11-29(40)30(41)17-25)31-12-10-28-32-20-26-19-27(33(44)22-47-3)36(46)37-35(26)39(28,38(31)48-37)14-16-42(32)15-13-24-7-5-4-6-8-24/h4-9,11,17,19,23,28,31-32,38,46H,10,12-16,18,20-22H2,1-3H3/t28-,31?,32+,38?,39-/m0/s1.

What are the key properties of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide has a molecular weight of 691.70 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 57162768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).