[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate

C32H31F3N2O5 — CID 22884248

About [(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate

[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate (PubChem CID 22884248) has the molecular formula C32H31F3N2O5 and a molecular weight of 580.60 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate
• PubChem CID: 22884248
• Molecular Formula: C32H31F3N2O5
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.22
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate
• SMILES: C=CCN1CC[C@]23c4c5c(OC(C)=O)cc(O)c4O[C@H]2[C@@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C32H31F3N2O5/c1-4-14-37-15-13-31-22-10-11-23(36(3)27(40)12-7-19-5-8-20(9-6-19)32(33,34)35)30(31)42-29-25(39)17-26(41-18(2)38)21(28(29)31)16-24(22)37/h4-6,8-9,17,22-24,30,39H,1,10-11,13-16H2,2-3H3/t22-,23-,24+,30-,31-/m0/s1
• InChIKey: XOEKHIPOJNIPEJ-YRXDYAOLSA-N
• XLogP: 4.44
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	4.44
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)-9-hydroxy-7-[methyl-[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-11-yl] acetate?

The IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate (CID 22884248) is [(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate.

What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate?

The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate is C=CCN1CC[C@]23c4c5c(OC(C)=O)cc(O)c4O[C@H]2[C@@H](N(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)-9-hydroxy-7-[methyl-[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-11-yl] acetate?

The InChIKey is XOEKHIPOJNIPEJ-YRXDYAOLSA-N. The full InChI is InChI=1S/C32H31F3N2O5/c1-4-14-37-15-13-31-22-10-11-23(36(3)27(40)12-7-19-5-8-20(9-6-19)32(33,34)35)30(31)42-29-25(39)17-26(41-18(2)38)21(28(29)31)16-24(22)37/h4-6,8-9,17,22-24,30,39H,1,10-11,13-16H2,2-3H3/t22-,23-,24+,30-,31-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate?

[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[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-11-yl] acetate has a molecular weight of 580.60 g/mol, XLogP of 4.44, 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-7-[methyl-[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-11-yl] acetate is sourced from PubChem (CID 22884248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).