[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate

C34H40F3N2O6+ — CID 56977597

IUPAC[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
SMILESCOC1(NC(=O)C(OC(F)(F)F)=C(OC(C)=O)c2ccccc2)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314
InChIInChI=1S/C34H39F3N2O6/c1-20(40)43-28(22-8-5-4-6-9-22)29(45-34(35,36)37)31(41)38-33(42-3)15-14-23-18-25-24-10-7-11-26-32(24,27(23)30(33)44-26)16-17-39(25,2)19-21-12-13-21/h4-6,8-9,14-15,21,24-26,30H,7,10-13,16-19H2,1-3H3/p+1/t24-,25+,26-,30?,32+,33?,39?/m0/s1
InChIKeyHGQNLWDBTTXZHV-GJCBKPKWSA-O
MW629.70 g/mol
LogP5.37
Rot. Bonds8

About [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate

[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate (PubChem CID 56977597) has the molecular formula C34H40F3N2O6+ and a molecular weight of 629.70 g/mol. Its IUPAC name is [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate.

Molecular Properties

Compound Name[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
PubChem CID56977597
Molecular FormulaC34H40F3N2O6+
Molecular Weight629.70 g/mol
Exact Mass629.28
IUPAC Name[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
SMILESCOC1(NC(=O)C(OC(F)(F)F)=C(OC(C)=O)c2ccccc2)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314
InChIInChI=1S/C34H39F3N2O6/c1-20(40)43-28(22-8-5-4-6-9-22)29(45-34(35,36)37)31(41)38-33(42-3)15-14-23-18-25-24-10-7-11-26-32(24,27(23)30(33)44-26)16-17-39(25,2)19-21-12-13-21/h4-6,8-9,14-15,21,24-26,30H,7,10-13,16-19H2,1-3H3/p+1/t24-,25+,26-,30?,32+,33?,39?/m0/s1
InChIKeyHGQNLWDBTTXZHV-GJCBKPKWSA-O
XLogP5.37
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?
The IUPAC name of [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate (CID 56977597) is [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate.
What is the SMILES notation for [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?
The canonical SMILES for [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate is COC1(NC(=O)C(OC(F)(F)F)=C(OC(C)=O)c2ccccc2)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314.
What is the InChIKey of [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?
The InChIKey is HGQNLWDBTTXZHV-GJCBKPKWSA-O. The full InChI is InChI=1S/C34H39F3N2O6/c1-20(40)43-28(22-8-5-4-6-9-22)29(45-34(35,36)37)31(41)38-33(42-3)15-14-23-18-25-24-10-7-11-26-32(24,27(23)30(33)44-26)16-17-39(25,2)19-21-12-13-21/h4-6,8-9,14-15,21,24-26,30H,7,10-13,16-19H2,1-3H3/p+1/t24-,25+,26-,30?,32+,33?,39?/m0/s1.
What are the key properties of [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?
[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate has a molecular weight of 629.70 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate is sourced from PubChem (CID 56977597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).