[3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate

C37H38F3N2O5+ — CID 57202405

About [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate

[3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate (PubChem CID 57202405) has the molecular formula C37H38F3N2O5+ and a molecular weight of 647.71 g/mol. Its IUPAC name is [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate.

Molecular Properties

• Compound Name: [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
• PubChem CID: 57202405
• Molecular Formula: C37H38F3N2O5+
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.27
• IUPAC Name: [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
• SMILES: CC(=O)OC(=C(OC(F)(F)F)C(=O)Nc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CCc2ccccc2)CC[C@]314)c1ccccc1
• InChI: InChI=1S/C37H37F3N2O5/c1-23(43)45-32(25-12-7-4-8-13-25)34(47-37(38,39)40)35(44)41-28-17-16-26-22-29-27-14-9-15-30-36(27,31(26)33(28)46-30)19-21-42(29,2)20-18-24-10-5-3-6-11-24/h3-8,10-13,16-17,27,29-30H,9,14-15,18-22H2,1-2H3/p+1/t27-,29+,30-,36+,42?/m0/s1
• InChIKey: XRACCSXKSQLGAP-PVFLEIEHSA-O
• XLogP: 6.91
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?

The IUPAC name of [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate (CID 57202405) is [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate.

What is the SMILES notation for [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?

The canonical SMILES for [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate is CC(=O)OC(=C(OC(F)(F)F)C(=O)Nc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CCc2ccccc2)CC[C@]314)c1ccccc1.

What is the InChIKey of [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?

The InChIKey is XRACCSXKSQLGAP-PVFLEIEHSA-O. The full InChI is InChI=1S/C37H37F3N2O5/c1-23(43)45-32(25-12-7-4-8-13-25)34(47-37(38,39)40)35(44)41-28-17-16-26-22-29-27-14-9-15-30-36(27,31(26)33(28)46-30)19-21-42(29,2)20-18-24-10-5-3-6-11-24/h3-8,10-13,16-17,27,29-30H,9,14-15,18-22H2,1-2H3/p+1/t27-,29+,30-,36+,42?/m0/s1.

What are the key properties of [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?

[3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate has a molecular weight of 647.71 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate is sourced from PubChem (CID 57202405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).