methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

C40H36F6N6O6 — CID 158352256

IUPACmethyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOCC#Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.COCCCc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C20H20F3N3O3.C20H16F3N3O3/c2*1-26-11-24-10-18(26)17-8-14(19(27)29-3)13-7-12(5-4-6-28-2)15(20(21,22)23)9-16(13)25-17/h7-11H,4-6H2,1-3H3;7-11H,6H2,1-3H3
InChIKeyGSLRPKZWUUNJJI-UHFFFAOYSA-N
MW810.75 g/mol
LogP7.46
Rot. Bonds9

About methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate

methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (PubChem CID 158352256) has the molecular formula C40H36F6N6O6 and a molecular weight of 810.75 g/mol. Its IUPAC name is methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
PubChem CID158352256
Molecular FormulaC40H36F6N6O6
Molecular Weight810.75 g/mol
Exact Mass810.26
IUPAC Namemethyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOCC#Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.COCCCc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F
InChIInChI=1S/C20H20F3N3O3.C20H16F3N3O3/c2*1-26-11-24-10-18(26)17-8-14(19(27)29-3)13-7-12(5-4-6-28-2)15(20(21,22)23)9-16(13)25-17/h7-11H,4-6H2,1-3H3;7-11H,6H2,1-3H3
InChIKeyGSLRPKZWUUNJJI-UHFFFAOYSA-N
XLogP7.46
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.75
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate 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 methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The IUPAC name of methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate (CID 158352256) is methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The canonical SMILES for methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is COCC#Cc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.COCCCc1cc2c(C(=O)OC)cc(-c3cncn3C)nc2cc1C(F)(F)F.
What is the InChIKey of methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
The InChIKey is GSLRPKZWUUNJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3.C20H16F3N3O3/c2*1-26-11-24-10-18(26)17-8-14(19(27)29-3)13-7-12(5-4-6-28-2)15(20(21,22)23)9-16(13)25-17/h7-11H,4-6H2,1-3H3;7-11H,6H2,1-3H3.
What are the key properties of methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate?
methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate has a molecular weight of 810.75 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methoxypropyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate;methyl 6-(3-methoxyprop-1-ynyl)-2-(3-methylimidazol-4-yl)-7-(trifluoromethyl)quinoline-4-carboxylate is sourced from PubChem (CID 158352256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).