[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate

C34H35F3N2O5 — CID 57117637

About [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate

[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate (PubChem CID 57117637) has the molecular formula C34H35F3N2O5 and a molecular weight of 608.66 g/mol. Its IUPAC name is [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate.

Molecular Properties

• Compound Name: [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate
• PubChem CID: 57117637
• Molecular Formula: C34H35F3N2O5
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.25
• IUPAC Name: [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate
• SMILES: COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)C#Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)N(CC2CC2OC(C)=O)CC[C@@]341
• InChI: InChI=1S/C34H35F3N2O5/c1-19(40)43-28-17-22(28)18-39-15-14-33-24-10-11-25(32(33)44-31-27(42-3)12-7-21(30(31)33)16-26(24)39)38(2)29(41)13-6-20-4-8-23(9-5-20)34(35,36)37/h4-5,7-9,12,22,24-26,28,32H,10-11,14-18H2,1-3H3/t22?,24-,25-,26+,28?,32-,33-/m0/s1
• InChIKey: YALFEZYUCNNLHO-VQBRJKMASA-N
• XLogP: 4.58
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate?

The IUPAC name of [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate (CID 57117637) is [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate.

What is the SMILES notation for [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate?

The canonical SMILES for [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate is COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)C#Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)N(CC2CC2OC(C)=O)CC[C@@]341.

What is the InChIKey of [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate?

The InChIKey is YALFEZYUCNNLHO-VQBRJKMASA-N. The full InChI is InChI=1S/C34H35F3N2O5/c1-19(40)43-28-17-22(28)18-39-15-14-33-24-10-11-25(32(33)44-31-27(42-3)12-7-21(30(31)33)16-26(24)39)38(2)29(41)13-6-20-4-8-23(9-5-20)34(35,36)37/h4-5,7-9,12,22,24-26,28,32H,10-11,14-18H2,1-3H3/t22?,24-,25-,26+,28?,32-,33-/m0/s1.

What are the key properties of [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate?

[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate has a molecular weight of 608.66 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[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-3-yl]methyl]cyclopropyl] acetate is sourced from PubChem (CID 57117637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).