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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Related Compounds

Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-5-carboxylic acid methyl ester
CID 10625050
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
3-[N-(2-carbomethoxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 11744592
ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
Methyl 9-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57390253
Methyl 9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57393761
Methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397331
Methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57399010
Methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57402504
Methyl 5-methyl-11-(4-methyl-1,4-diazepan-1-yl)indolo[2,3-b]quinoline-9-carboxylate
CID 71699396

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).