N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C36H35F3N2O4 — CID 57026401

About N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 57026401) has the molecular formula C36H35F3N2O4 and a molecular weight of 616.68 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
• PubChem CID: 57026401
• Molecular Formula: C36H35F3N2O4
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.25
• IUPAC Name: N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
• SMILES: COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)C#Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)N(CC(O)c2ccccc2)CC[C@@]341
• InChI: InChI=1S/C36H35F3N2O4/c1-40(31(43)17-10-22-8-12-25(13-9-22)36(37,38)39)27-15-14-26-28-20-24-11-16-30(44-2)33-32(24)35(26,34(27)45-33)18-19-41(28)21-29(42)23-6-4-3-5-7-23/h3-9,11-13,16,26-29,34,42H,14-15,18-21H2,1-2H3/t26-,27-,28+,29?,34-,35-/m0/s1
• InChIKey: CQMBHDPFAKIWDV-GDXKBUEJSA-N
• XLogP: 5.37
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 57026401) is N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)C#Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)N(CC(O)c2ccccc2)CC[C@@]341.

What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

The InChIKey is CQMBHDPFAKIWDV-GDXKBUEJSA-N. The full InChI is InChI=1S/C36H35F3N2O4/c1-40(31(43)17-10-22-8-12-25(13-9-22)36(37,38)39)27-15-14-26-28-20-24-11-16-30(44-2)33-32(24)35(26,34(27)45-33)18-19-41(28)21-29(42)23-6-4-3-5-7-23/h3-9,11-13,16,26-29,34,42H,14-15,18-21H2,1-2H3/t26-,27-,28+,29?,34-,35-/m0/s1.

What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 616.68 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 57026401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).