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

C35H37F3N2O5 — CID 22884281

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

[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 22884281) has the molecular formula C35H37F3N2O5 and a molecular weight of 622.68 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 22884281
• Molecular Formula: C35H37F3N2O5
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.27
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: C=CCN1CC[C@]23c4c5c(O)cc(OC(C)=O)c4O[C@H]2[C@@H](N(CC(C)C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C35H37F3N2O5/c1-5-15-39-16-14-34-25-11-12-26(33(34)45-32-29(44-21(4)41)18-28(42)24(31(32)34)17-27(25)39)40(19-20(2)3)30(43)13-8-22-6-9-23(10-7-22)35(36,37)38/h5-7,9-10,18,20,25-27,33,42H,1,11-12,14-17,19H2,2-4H3/t25-,26-,27+,33-,34-/m0/s1
• InChIKey: TZKSNEBPXKCGEG-CAEHJFMLSA-N
• XLogP: 5.47
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 22884281) is [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

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

The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is C=CCN1CC[C@]23c4c5c(O)cc(OC(C)=O)c4O[C@H]2[C@@H](N(CC(C)C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5.

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

The InChIKey is TZKSNEBPXKCGEG-CAEHJFMLSA-N. The full InChI is InChI=1S/C35H37F3N2O5/c1-5-15-39-16-14-34-25-11-12-26(33(34)45-32-29(44-21(4)41)18-28(42)24(31(32)34)17-27(25)39)40(19-20(2)3)30(43)13-8-22-6-9-23(10-7-22)35(36,37)38/h5-7,9-10,18,20,25-27,33,42H,1,11-12,14-17,19H2,2-4H3/t25-,26-,27+,33-,34-/m0/s1.

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

[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 622.68 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 22884281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).