(E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

C35H35F3N2O4 — CID 70220030

About (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 70220030) has the molecular formula C35H35F3N2O4 and a molecular weight of 604.67 g/mol. Its IUPAC name is (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 70220030
• Molecular Formula: C35H35F3N2O4
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.25
• IUPAC Name: (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: CN(C(=O)/C=C/c1cccc(OC(F)(F)F)c1)C1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCc2ccccc2)C1O5
• InChI: InChI=1S/C35H35F3N2O4/c1-39(30(42)15-10-23-8-5-9-25(20-23)44-35(36,37)38)27-13-12-26-28-21-24-11-14-29(41)32-31(24)34(26,33(27)43-32)17-19-40(28)18-16-22-6-3-2-4-7-22/h2-11,14-15,20,26-28,33,41H,12-13,16-19,21H2,1H3/b15-10+/t26-,27?,28+,33?,34-/m0/s1
• InChIKey: IOGPTFNOLGBGTG-AZHJGDLSSA-N
• XLogP: 6.11
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (CID 70220030) is (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1cccc(OC(F)(F)F)c1)C1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCc2ccccc2)C1O5.

What is the InChIKey of (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is IOGPTFNOLGBGTG-AZHJGDLSSA-N. The full InChI is InChI=1S/C35H35F3N2O4/c1-39(30(42)15-10-23-8-5-9-25(20-23)44-35(36,37)38)27-13-12-26-28-21-24-11-14-29(41)32-31(24)34(26,33(27)43-32)17-19-40(28)18-16-22-6-3-2-4-7-22/h2-11,14-15,20,26-28,33,41H,12-13,16-19,21H2,1H3/b15-10+/t26-,27?,28+,33?,34-/m0/s1.

What are the key properties of (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?

(E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 604.67 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 70220030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).