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

C33H35F3N2O5 — CID 22884521

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

[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 22884521) has the molecular formula C33H35F3N2O5 and a molecular weight of 596.65 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]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,7S,7aR,12bS)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• PubChem CID: 22884521
• Molecular Formula: C33H35F3N2O5
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.25
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• SMILES: CC(=O)Oc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N(CC(C)C)C(=O)C#Cc5ccc(C(F)(F)F)cc5)[C@H](O2)[C@]34CCN1C
• InChI: InChI=1S/C33H35F3N2O5/c1-18(2)17-38(28(41)12-7-20-5-8-21(9-6-20)33(34,35)36)24-11-10-23-25-15-22-27(42-19(3)39)16-26(40)30-29(22)32(23,31(24)43-30)13-14-37(25)4/h5-6,8-9,16,18,23-25,31,40H,10-11,13-15,17H2,1-4H3/t23-,24-,25+,31-,32-/m0/s1
• InChIKey: BXDFDNAAJSZHJM-LHECBUNRSA-N
• XLogP: 4.91
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]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,7S,7aR,12bS)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 22884521) is [(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]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,7S,7aR,12bS)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]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,7S,7aR,12bS)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is CC(=O)Oc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N(CC(C)C)C(=O)C#Cc5ccc(C(F)(F)F)cc5)[C@H](O2)[C@]34CCN1C.

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

The InChIKey is BXDFDNAAJSZHJM-LHECBUNRSA-N. The full InChI is InChI=1S/C33H35F3N2O5/c1-18(2)17-38(28(41)12-7-20-5-8-21(9-6-20)33(34,35)36)24-11-10-23-25-15-22-27(42-19(3)39)16-26(40)30-29(22)32(23,31(24)43-30)13-14-37(25)4/h5-6,8-9,16,18,23-25,31,40H,10-11,13-15,17H2,1-4H3/t23-,24-,25+,31-,32-/m0/s1.

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

[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]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 596.65 g/mol, XLogP of 4.91, 4 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)-9-hydroxy-3-methyl-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]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 22884521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).