N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide

C36H40F3N2O4+ — CID 56988559

About N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide

N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide (PubChem CID 56988559) has the molecular formula C36H40F3N2O4+ and a molecular weight of 621.72 g/mol. Its IUPAC name is N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide
• PubChem CID: 56988559
• Molecular Formula: C36H40F3N2O4+
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.29
• IUPAC Name: N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide
• SMILES: COC1(NC(=O)C(=C(O)c2ccccc2)C(F)(F)F)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CCc2ccccc2)CC[C@]314
• InChI: InChI=1S/C36H39F3N2O4/c1-41(20-17-23-10-5-3-6-11-23)21-19-34-26-14-9-15-28(34)45-32-29(34)25(22-27(26)41)16-18-35(32,44-2)40-33(43)30(36(37,38)39)31(42)24-12-7-4-8-13-24/h3-8,10-13,16,18,26-28,32H,9,14-15,17,19-22H2,1-2H3,(H-,40,42,43)/p+1/t26-,27+,28-,32?,34+,35?,41?/m0/s1
• InChIKey: JQIGSXNGVWNVFY-PNDKPLDESA-O
• XLogP: 6.26
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?

The IUPAC name of N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide (CID 56988559) is N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide.

What is the SMILES notation for N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?

The canonical SMILES for N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide is COC1(NC(=O)C(=C(O)c2ccccc2)C(F)(F)F)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CCc2ccccc2)CC[C@]314.

What is the InChIKey of N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?

The InChIKey is JQIGSXNGVWNVFY-PNDKPLDESA-O. The full InChI is InChI=1S/C36H39F3N2O4/c1-41(20-17-23-10-5-3-6-11-23)21-19-34-26-14-9-15-28(34)45-32-29(34)25(22-27(26)41)16-18-35(32,44-2)40-33(43)30(36(37,38)39)31(42)24-12-7-4-8-13-24/h3-8,10-13,16,18,26-28,32H,9,14-15,17,19-22H2,1-2H3,(H-,40,42,43)/p+1/t26-,27+,28-,32?,34+,35?,41?/m0/s1.

What are the key properties of N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?

N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide has a molecular weight of 621.72 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide is sourced from PubChem (CID 56988559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).