[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate

C37H35F3N2O5 — CID 57309732

About [(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate

[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate (PubChem CID 57309732) has the molecular formula C37H35F3N2O5 and a molecular weight of 644.69 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate
• PubChem CID: 57309732
• Molecular Formula: C37H35F3N2O5
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.25
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate
• SMILES: CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)C#Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)N(CC(O)c2ccccc2)CC[C@@]341
• InChI: InChI=1S/C37H35F3N2O5/c1-22(43)46-31-16-11-25-20-29-27-14-15-28(41(2)32(45)17-10-23-8-12-26(13-9-23)37(38,39)40)35-36(27,33(25)34(31)47-35)18-19-42(29)21-30(44)24-6-4-3-5-7-24/h3-9,11-13,16,27-30,35,44H,14-15,18-21H2,1-2H3/t27-,28-,29+,30?,35-,36-/m0/s1
• InChIKey: IQTLTDWOFVBSTR-AGVFVSPPSA-N
• XLogP: 5.28
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	5.28
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)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate?

The IUPAC name of [(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate (CID 57309732) is [(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate.

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

The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate is CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)C#Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)N(CC(O)c2ccccc2)CC[C@@]341.

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

The InChIKey is IQTLTDWOFVBSTR-AGVFVSPPSA-N. The full InChI is InChI=1S/C37H35F3N2O5/c1-22(43)46-31-16-11-25-20-29-27-14-15-28(41(2)32(45)17-10-23-8-12-26(13-9-23)37(38,39)40)35-36(27,33(25)34(31)47-35)18-19-42(29)21-30(44)24-6-4-3-5-7-24/h3-9,11-13,16,27-30,35,44H,14-15,18-21H2,1-2H3/t27-,28-,29+,30?,35-,36-/m0/s1.

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

[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate has a molecular weight of 644.69 g/mol, XLogP of 5.28, 5 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)-3-(2-hydroxy-2-phenylethyl)-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-9-yl] acetate is sourced from PubChem (CID 57309732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).