[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

C34H41F3N2O4 — CID 67659348

About [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 67659348) has the molecular formula C34H41F3N2O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• PubChem CID: 67659348
• Molecular Formula: C34H41F3N2O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• SMILES: COc1cc(OC(C)=O)c2c3c1O[C@H]1[C@H](N(CC=Cc4cccc(C(F)(F)F)c4)CC(C)C)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
• InChI: InChI=1S/C34H41F3N2O4/c1-20(2)19-39(14-7-9-22-8-6-10-23(16-22)34(35,36)37)26-12-11-25-27-17-24-28(42-21(3)40)18-29(41-5)31-30(24)33(25,32(26)43-31)13-15-38(27)4/h6-10,16,18,20,25-27,32H,11-15,17,19H2,1-5H3/t25-,26+,27+,32-,33-/m0/s1
• InChIKey: QOGLAJGIXODFLV-NZTNQRDRSA-N
• XLogP: 6.35
• TPSA: 51.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The IUPAC name of [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 67659348) is [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.

What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is COc1cc(OC(C)=O)c2c3c1O[C@H]1[C@H](N(CC=Cc4cccc(C(F)(F)F)c4)CC(C)C)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The InChIKey is QOGLAJGIXODFLV-NZTNQRDRSA-N. The full InChI is InChI=1S/C34H41F3N2O4/c1-20(2)19-39(14-7-9-22-8-6-10-23(16-22)34(35,36)37)26-12-11-25-27-17-24-28(42-21(3)40)18-29(41-5)31-30(24)33(25,32(26)43-31)13-15-38(27)4/h6-10,16,18,20,25-27,32H,11-15,17,19H2,1-5H3/t25-,26+,27+,32-,33-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate has a molecular weight of 598.71 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is sourced from PubChem (CID 67659348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).