N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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

C33H36F3N3O3 — CID 57050669

About N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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 57050669) has the molecular formula C33H36F3N3O3 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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: 57050669
• Molecular Formula: C33H36F3N3O3
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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)C1CC1CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C33H36F3N3O3/c1-37(2)25-17-21(25)18-39-15-14-32-23-10-11-24(31(32)42-30-27(40)12-7-20(29(30)32)16-26(23)39)38(3)28(41)13-6-19-4-8-22(9-5-19)33(34,35)36/h4-5,7-9,12,21,23-26,31,40H,10-11,14-18H2,1-3H3/t21?,23-,24+,25?,26+,31-,32-/m0/s1
• InChIKey: UNSXWOSPCXPXHV-VHBMZSLUSA-N
• XLogP: 4.28
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.28
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,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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 57050669) is N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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)C1CC1CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5.

What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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 UNSXWOSPCXPXHV-VHBMZSLUSA-N. The full InChI is InChI=1S/C33H36F3N3O3/c1-37(2)25-17-21(25)18-39-15-14-32-23-10-11-24(31(32)42-30-27(40)12-7-20(29(30)32)16-26(23)39)38(3)28(41)13-6-19-4-8-22(9-5-19)33(34,35)36/h4-5,7-9,12,21,23-26,31,40H,10-11,14-18H2,1-3H3/t21?,23-,24+,25?,26+,31-,32-/m0/s1.

What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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 579.66 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-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 57050669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).