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

C41H43F3N2O5 — CID 56991237

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

[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (PubChem CID 56991237) has the molecular formula C41H43F3N2O5 and a molecular weight of 700.80 g/mol. Its IUPAC name is [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

Molecular Properties

• Compound Name: [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
• PubChem CID: 56991237
• Molecular Formula: C41H43F3N2O5
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.31
• IUPAC Name: [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
• SMILES: COc1ccc2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)C#Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)N(CC(OC(C)=O)c2ccccc2)CC[C@@]341
• InChI: InChI=1S/C41H43F3N2O5/c1-25(2)23-46(36(48)19-12-27-10-14-30(15-11-27)41(42,43)44)32-17-16-31-33-22-29-13-18-34(49-4)38-37(29)40(31,39(32)51-38)20-21-45(33)24-35(50-26(3)47)28-8-6-5-7-9-28/h5-11,13-15,18,25,31-33,35,39H,16-17,20-24H2,1-4H3/t31-,32-,33+,35?,39-,40-/m0/s1
• InChIKey: NRHKRZVICNCBEP-KDXLGPCPSA-N
• XLogP: 6.96
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (CID 56991237) is [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

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

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

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

The InChIKey is NRHKRZVICNCBEP-KDXLGPCPSA-N. The full InChI is InChI=1S/C41H43F3N2O5/c1-25(2)23-46(36(48)19-12-27-10-14-30(15-11-27)41(42,43)44)32-17-16-31-33-22-29-13-18-34(49-4)38-37(29)40(31,39(32)51-38)20-21-45(33)24-35(50-26(3)47)28-8-6-5-7-9-28/h5-11,13-15,18,25,31-33,35,39H,16-17,20-24H2,1-4H3/t31-,32-,33+,35?,39-,40-/m0/s1.

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

[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate has a molecular weight of 700.80 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is sourced from PubChem (CID 56991237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).