N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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

C37H43F3N2O5 — CID 57096758

About N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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 57096758) has the molecular formula C37H43F3N2O5 and a molecular weight of 652.75 g/mol. Its IUPAC name is N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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: 57096758
• Molecular Formula: C37H43F3N2O5
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.31
• IUPAC Name: N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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: COCC(=O)c1cc2c3c(c1O)OC1C(N(CC(C)C)C(=O)C=Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C37H43F3N2O5/c1-21(2)18-42(31(44)13-8-22-6-9-25(10-7-22)37(38,39)40)28-12-11-27-29-17-24-16-26(30(43)20-46-3)33(45)34-32(24)36(27,35(28)47-34)14-15-41(29)19-23-4-5-23/h6-10,13,16,21,23,27-29,35,45H,4-5,11-12,14-15,17-20H2,1-3H3/t27-,28?,29+,35?,36-/m0/s1
• InChIKey: SSOFWYWZERAPPV-CPNICEDBSA-N
• XLogP: 6.26
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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 57096758) is N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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 COCC(=O)c1cc2c3c(c1O)OC1C(N(CC(C)C)C(=O)C=Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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 SSOFWYWZERAPPV-CPNICEDBSA-N. The full InChI is InChI=1S/C37H43F3N2O5/c1-21(2)18-42(31(44)13-8-22-6-9-25(10-7-22)37(38,39)40)28-12-11-27-29-17-24-16-26(30(43)20-46-3)33(45)34-32(24)36(27,35(28)47-34)14-15-41(29)19-23-4-5-23/h6-10,13,16,21,23,27-29,35,45H,4-5,11-12,14-15,17-20H2,1-3H3/t27-,28?,29+,35?,36-/m0/s1.

What are the key properties of N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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 652.75 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-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 57096758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).