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

C19H22ClN5O5 — CID 139488404

IUPACtert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)COc1cc(Cl)cn2cc(Cn3cc(C(=O)OC(C)(C)C)nn3)nc12
InChIInChI=1S/C19H22ClN5O5/c1-5-28-16(26)11-29-15-6-12(20)7-24-8-13(21-17(15)24)9-25-10-14(22-23-25)18(27)30-19(2,3)4/h6-8,10H,5,9,11H2,1-4H3
InChIKeyHBROZHZDTXFXJW-UHFFFAOYSA-N
MW435.87 g/mol
LogP2.52
Rot. Bonds7

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

tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate (PubChem CID 139488404) has the molecular formula C19H22ClN5O5 and a molecular weight of 435.87 g/mol. Its IUPAC name is tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
PubChem CID139488404
Molecular FormulaC19H22ClN5O5
Molecular Weight435.87 g/mol
Exact Mass435.13
IUPAC Nametert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)COc1cc(Cl)cn2cc(Cn3cc(C(=O)OC(C)(C)C)nn3)nc12
InChIInChI=1S/C19H22ClN5O5/c1-5-28-16(26)11-29-15-6-12(20)7-24-8-13(21-17(15)24)9-25-10-14(22-23-25)18(27)30-19(2,3)4/h6-8,10H,5,9,11H2,1-4H3
InChIKeyHBROZHZDTXFXJW-UHFFFAOYSA-N
XLogP2.52
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate (CID 139488404) is tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)COc1cc(Cl)cn2cc(Cn3cc(C(=O)OC(C)(C)C)nn3)nc12.
What is the InChIKey of tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is HBROZHZDTXFXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O5/c1-5-28-16(26)11-29-15-6-12(20)7-24-8-13(21-17(15)24)9-25-10-14(22-23-25)18(27)30-19(2,3)4/h6-8,10H,5,9,11H2,1-4H3.
What are the key properties of tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 435.87 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 139488404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).