methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate

C18H16N4O2 — CID 18412708

IUPACmethyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)nc(CCc1ccc(C#N)cc1)n2C
InChIInChI=1S/C18H16N4O2/c1-22-16(8-7-12-3-5-13(10-19)6-4-12)21-15-9-14(18(23)24-2)11-20-17(15)22/h3-6,9,11H,7-8H2,1-2H3
InChIKeyWPLXKPJAEJPGQK-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate

methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 18412708) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate
PubChem CID18412708
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Namemethyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)nc(CCc1ccc(C#N)cc1)n2C
InChIInChI=1S/C18H16N4O2/c1-22-16(8-7-12-3-5-13(10-19)6-4-12)21-15-9-14(18(23)24-2)11-20-17(15)22/h3-6,9,11H,7-8H2,1-2H3
InChIKeyWPLXKPJAEJPGQK-UHFFFAOYSA-N
XLogP2.41
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate (CID 18412708) is methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate is COC(=O)c1cnc2c(c1)nc(CCc1ccc(C#N)cc1)n2C.
What is the InChIKey of methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is WPLXKPJAEJPGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-22-16(8-7-12-3-5-13(10-19)6-4-12)21-15-9-14(18(23)24-2)11-20-17(15)22/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate?
methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-cyanophenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 18412708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).