N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide

C35H44F3N2O5+ — CID 56978349

About N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide

N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide (PubChem CID 56978349) has the molecular formula C35H44F3N2O5+ and a molecular weight of 629.74 g/mol. Its IUPAC name is N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide
• PubChem CID: 56978349
• Molecular Formula: C35H44F3N2O5+
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.32
• IUPAC Name: N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide
• SMILES: COC1(NC(=O)C(OC(F)(F)F)=C(O)c2ccccc2)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC(C)C)(CC2CC2)CC[C@]314
• InChI: InChI=1S/C35H43F3N2O5/c1-21(2)19-40(20-22-12-13-22)17-16-33-25-10-7-11-27(33)44-31-28(33)24(18-26(25)40)14-15-34(31,43-3)39-32(42)30(45-35(36,37)38)29(41)23-8-5-4-6-9-23/h4-6,8-9,14-15,21-22,25-27,31H,7,10-13,16-20H2,1-3H3,(H-,39,41,42)/p+1/t25-,26+,27-,31?,33+,34?,40?/m0/s1
• InChIKey: ORYSEZRGQCCNJX-HDUJGRJESA-O
• XLogP: 6.39
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide?

The IUPAC name of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide (CID 56978349) is N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide.

What is the SMILES notation for N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide?

The canonical SMILES for N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide is COC1(NC(=O)C(OC(F)(F)F)=C(O)c2ccccc2)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC(C)C)(CC2CC2)CC[C@]314.

What is the InChIKey of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide?

The InChIKey is ORYSEZRGQCCNJX-HDUJGRJESA-O. The full InChI is InChI=1S/C35H43F3N2O5/c1-21(2)19-40(20-22-12-13-22)17-16-33-25-10-7-11-27(33)44-31-28(33)24(18-26(25)40)14-15-34(31,43-3)39-32(42)30(45-35(36,37)38)29(41)23-8-5-4-6-9-23/h4-6,8-9,14-15,21-22,25-27,31H,7,10-13,16-20H2,1-3H3,(H-,39,41,42)/p+1/t25-,26+,27-,31?,33+,34?,40?/m0/s1.

What are the key properties of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide?

N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide has a molecular weight of 629.74 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-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-(trifluoromethoxy)prop-2-enamide is sourced from PubChem (CID 56978349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).