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

C31H36F3N2O5+ — CID 56984190

IUPAC[2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
SMILESCOC1=CC=C2C[C@@H]3[C@@H]4CCC[C@@H]5OC1(NC(=O)C(=C(OC(C)=O)c1ccccc1)C(F)(F)F)C2[C@@]54CC[N+]3(C)C
InChIInChI=1S/C31H35F3N2O5/c1-18(37)40-26(19-9-6-5-7-10-19)25(31(32,33)34)28(38)35-30-24(39-4)14-13-20-17-22-21-11-8-12-23(41-30)29(21,27(20)30)15-16-36(22,2)3/h5-7,9-10,13-14,21-23,27H,8,11-12,15-17H2,1-4H3/p+1/t21-,22+,23-,27?,29+,30?/m0/s1
InChIKeyFKPXYRFBPZVVCB-OEZBGZBCSA-O
MW573.63 g/mol
LogP4.86
Rot. Bonds5

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

[2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate (PubChem CID 56984190) has the molecular formula C31H36F3N2O5+ and a molecular weight of 573.63 g/mol. Its IUPAC name is [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate.

Molecular Properties

Compound Name[2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
PubChem CID56984190
Molecular FormulaC31H36F3N2O5+
Molecular Weight573.63 g/mol
Exact Mass573.26
IUPAC Name[2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
SMILESCOC1=CC=C2C[C@@H]3[C@@H]4CCC[C@@H]5OC1(NC(=O)C(=C(OC(C)=O)c1ccccc1)C(F)(F)F)C2[C@@]54CC[N+]3(C)C
InChIInChI=1S/C31H35F3N2O5/c1-18(37)40-26(19-9-6-5-7-10-19)25(31(32,33)34)28(38)35-30-24(39-4)14-13-20-17-22-21-11-8-12-23(41-30)29(21,27(20)30)15-16-36(22,2)3/h5-7,9-10,13-14,21-23,27H,8,11-12,15-17H2,1-4H3/p+1/t21-,22+,23-,27?,29+,30?/m0/s1
InChIKeyFKPXYRFBPZVVCB-OEZBGZBCSA-O
XLogP4.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?
The IUPAC name of [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate (CID 56984190) is [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate.
What is the SMILES notation for [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?
The canonical SMILES for [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate is COC1=CC=C2C[C@@H]3[C@@H]4CCC[C@@H]5OC1(NC(=O)C(=C(OC(C)=O)c1ccccc1)C(F)(F)F)C2[C@@]54CC[N+]3(C)C.
What is the InChIKey of [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?
The InChIKey is FKPXYRFBPZVVCB-OEZBGZBCSA-O. The full InChI is InChI=1S/C31H35F3N2O5/c1-18(37)40-26(19-9-6-5-7-10-19)25(31(32,33)34)28(38)35-30-24(39-4)14-13-20-17-22-21-11-8-12-23(41-30)29(21,27(20)30)15-16-36(22,2)3/h5-7,9-10,13-14,21-23,27H,8,11-12,15-17H2,1-4H3/p+1/t21-,22+,23-,27?,29+,30?/m0/s1.
What are the key properties of [2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate?
[2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate has a molecular weight of 573.63 g/mol, XLogP of 4.86, 5 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)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate is sourced from PubChem (CID 56984190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).