Synthesis of imidazo[1,2-a]pyridine-containing peptidomimetics by tandem of Groebke–Blackburn–Bienaymé and Ugi reactions

Oleksandr V. Kolomiiets, Alexander V. Tsygankov, Maryna N. Kornet, Aleksander A. Brazhko, Vladimir I. Musatov and Valentyn A. Chebanov

Beilstein J. Org. Chem. 2023, 19, 727–735. https://doi.org/10.3762/bjoc.19.53

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Scheme 5

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₈H₁₈ClN₃O₂
Molecular Weight	343.81 g/mol
Exact Mass	343.1088 Da
InChI	InChI=1S/C18H18ClN3O2/c1-18(2,3)21-16-15(11-4-6-12(7-5-11)17(23)24)20-14-9-8-13(19)10-22(14)16/h4-10,21H,1-3H3,(H,23,24)
InChIKey	URQRWUAQAJUKCR-UHFFFAOYSA-N
SMILES	CC(C)(C)NC1=C(C2=CC=C(C=C2)C(=O)O)N=C3C=CC(=CN31)Cl
Number of Atoms	42
Number of H-Bond Acceptors	5
Number of H-Bond Donors	2
Atoms in the Largest π-System	19
XLogP	3.2

Operator	Resulting query
aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)