tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate

C21H22N6O3 — CID 139487797

IUPACtert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(Cc2cn3cc(C4CC4)cc(-c4cnoc4)c3n2)nn1
InChIInChI=1S/C21H22N6O3/c1-21(2,3)30-20(28)18-11-27(25-24-18)10-16-9-26-8-14(13-4-5-13)6-17(19(26)23-16)15-7-22-29-12-15/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyPYPXFOQJNYYBPU-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate

tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate (PubChem CID 139487797) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
PubChem CID139487797
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Nametert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(Cc2cn3cc(C4CC4)cc(-c4cnoc4)c3n2)nn1
InChIInChI=1S/C21H22N6O3/c1-21(2,3)30-20(28)18-11-27(25-24-18)10-16-9-26-8-14(13-4-5-13)6-17(19(26)23-16)15-7-22-29-12-15/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyPYPXFOQJNYYBPU-UHFFFAOYSA-N
XLogP3.46
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate (CID 139487797) is tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate is CC(C)(C)OC(=O)c1cn(Cc2cn3cc(C4CC4)cc(-c4cnoc4)c3n2)nn1.
What is the InChIKey of tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is PYPXFOQJNYYBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-21(2,3)30-20(28)18-11-27(25-24-18)10-16-9-26-8-14(13-4-5-13)6-17(19(26)23-16)15-7-22-29-12-15/h6-9,11-13H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 406.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 139487797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).