N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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

C37H38F3N3O3 — CID 22884749

About N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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 22884749) has the molecular formula C37H38F3N3O3 and a molecular weight of 629.72 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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: 22884749
• Molecular Formula: C37H38F3N3O3
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.29
• IUPAC Name: N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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: CN(C)c1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N(C)C(=O)C#Cc5ccc(C(F)(F)F)cc5)[C@H](O2)[C@]34CCN1CCc1ccccc1
• InChI: InChI=1S/C37H38F3N3O3/c1-41(2)29-22-31(44)34-33-26(29)21-30-27-14-15-28(42(3)32(45)16-11-24-9-12-25(13-10-24)37(38,39)40)35(46-34)36(27,33)18-20-43(30)19-17-23-7-5-4-6-8-23/h4-10,12-13,22,27-28,30,35,44H,14-15,17-21H2,1-3H3/t27-,28-,30+,35-,36-/m0/s1
• InChIKey: BNQJTGQDBNYKNJ-SOHJNHDSSA-N
• XLogP: 5.64
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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 22884749) is N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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 CN(C)c1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N(C)C(=O)C#Cc5ccc(C(F)(F)F)cc5)[C@H](O2)[C@]34CCN1CCc1ccccc1.

What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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 BNQJTGQDBNYKNJ-SOHJNHDSSA-N. The full InChI is InChI=1S/C37H38F3N3O3/c1-41(2)29-22-31(44)34-33-26(29)21-30-27-14-15-28(42(3)32(45)16-11-24-9-12-25(13-10-24)37(38,39)40)35(46-34)36(27,33)18-20-43(30)19-17-23-7-5-4-6-8-23/h4-10,12-13,22,27-28,30,35,44H,14-15,17-21H2,1-3H3/t27-,28-,30+,35-,36-/m0/s1.

What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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 629.72 g/mol, XLogP of 5.64, 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)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-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 22884749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).