methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate

C22H16N4O2 — CID 20753070

IUPACmethyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cncn2C)nc2ccc(C#Cc3cccnc3)cc12
InChIInChI=1S/C22H16N4O2/c1-26-14-24-13-21(26)20-11-18(22(27)28-2)17-10-15(7-8-19(17)25-20)5-6-16-4-3-9-23-12-16/h3-4,7-14H,1-2H3
InChIKeyLJOKNIJHBPSBIG-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.22
Rot. Bonds2

About methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate

methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate (PubChem CID 20753070) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate
PubChem CID20753070
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Namemethyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cncn2C)nc2ccc(C#Cc3cccnc3)cc12
InChIInChI=1S/C22H16N4O2/c1-26-14-24-13-21(26)20-11-18(22(27)28-2)17-10-15(7-8-19(17)25-20)5-6-16-4-3-9-23-12-16/h3-4,7-14H,1-2H3
InChIKeyLJOKNIJHBPSBIG-UHFFFAOYSA-N
XLogP3.22
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate?
The IUPAC name of methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate (CID 20753070) is methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate?
The canonical SMILES for methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate is COC(=O)c1cc(-c2cncn2C)nc2ccc(C#Cc3cccnc3)cc12.
What is the InChIKey of methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate?
The InChIKey is LJOKNIJHBPSBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2/c1-26-14-24-13-21(26)20-11-18(22(27)28-2)17-10-15(7-8-19(17)25-20)5-6-16-4-3-9-23-12-16/h3-4,7-14H,1-2H3.
What are the key properties of methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate?
methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate has a molecular weight of 368.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylimidazol-4-yl)-6-(2-pyridin-3-ylethynyl)quinoline-4-carboxylate is sourced from PubChem (CID 20753070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).