[2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate

C37H46F3N2O5+ — CID 57314401

About [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate

[2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate (PubChem CID 57314401) has the molecular formula C37H46F3N2O5+ and a molecular weight of 655.78 g/mol. Its IUPAC name is [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate.

Molecular Properties

• Compound Name: [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
• PubChem CID: 57314401
• Molecular Formula: C37H46F3N2O5+
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.34
• IUPAC Name: [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
• SMILES: COC1(NC(=O)C(=C(OC(C)=O)c2ccccc2)C(F)(F)F)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC(C)C)(CC2CC2)CC[C@]314
• InChI: InChI=1S/C37H45F3N2O5/c1-22(2)20-42(21-24-13-14-24)18-17-35-27-11-8-12-29(35)47-33-30(35)26(19-28(27)42)15-16-36(33,45-4)41-34(44)31(37(38,39)40)32(46-23(3)43)25-9-6-5-7-10-25/h5-7,9-10,15-16,22,24,27-29,33H,8,11-14,17-21H2,1-4H3/p+1/t27-,28+,29-,33?,35+,36?,42?/m0/s1
• InChIKey: QPOUFPQWQACFID-BIWSJVAESA-O
• XLogP: 6.46
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?

The IUPAC name of [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate (CID 57314401) is [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate.

What is the SMILES notation for [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?

The canonical SMILES for [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate is COC1(NC(=O)C(=C(OC(C)=O)c2ccccc2)C(F)(F)F)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC(C)C)(CC2CC2)CC[C@]314.

What is the InChIKey of [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?

The InChIKey is QPOUFPQWQACFID-BIWSJVAESA-O. The full InChI is InChI=1S/C37H45F3N2O5/c1-22(2)20-42(21-24-13-14-24)18-17-35-27-11-8-12-29(35)47-33-30(35)26(19-28(27)42)15-16-36(33,45-4)41-34(44)31(37(38,39)40)32(46-23(3)43)25-9-6-5-7-10-25/h5-7,9-10,15-16,22,24,27-29,33H,8,11-14,17-21H2,1-4H3/p+1/t27-,28+,29-,33?,35+,36?,42?/m0/s1.

What are the key properties of [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?

[2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate has a molecular weight of 655.78 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate is sourced from PubChem (CID 57314401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).