N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C35H39F3N2O5 — CID 57138470

About N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 57138470) has the molecular formula C35H39F3N2O5 and a molecular weight of 624.70 g/mol. Its IUPAC name is N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 57138470
• Molecular Formula: C35H39F3N2O5
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.28
• IUPAC Name: N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CCN1CC[C@]23c4c5cc(C(=O)CO)c(O)c4OC2C(N(CC(C)C)C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C35H39F3N2O5/c1-4-14-39-15-13-34-25-10-11-26(33(34)45-32-30(34)22(17-27(25)39)16-24(31(32)44)28(42)19-41)40(18-20(2)3)29(43)12-7-21-5-8-23(9-6-21)35(36,37)38/h4-9,12,16,20,25-27,33,41,44H,1,10-11,13-15,17-19H2,2-3H3/t25-,26?,27+,33?,34-/m0/s1
• InChIKey: HOLOAFSBDXILQT-OBZULFCDSA-N
• XLogP: 5.38
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 57138470) is N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is C=CCN1CC[C@]23c4c5cc(C(=O)CO)c(O)c4OC2C(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 N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is HOLOAFSBDXILQT-OBZULFCDSA-N. The full InChI is InChI=1S/C35H39F3N2O5/c1-4-14-39-15-13-34-25-10-11-26(33(34)45-32-30(34)22(17-27(25)39)16-24(31(32)44)28(42)19-41)40(18-20(2)3)29(43)12-7-21-5-8-23(9-6-21)35(36,37)38/h4-9,12,16,20,25-27,33,41,44H,1,10-11,13-15,17-19H2,2-3H3/t25-,26?,27+,33?,34-/m0/s1.

What are the key properties of N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 624.70 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 57138470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).