benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate

C26H28ClN5O5 — CID 139487820

IUPACbenzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cc(Cl)cn2cc(Cn3cc(C(=O)OCc4ccccc4)nn3)nc12
InChIInChI=1S/C26H28ClN5O5/c1-25(2,3)37-24(34)26(4,5)36-21-11-18(27)12-31-13-19(28-22(21)31)14-32-15-20(29-30-32)23(33)35-16-17-9-7-6-8-10-17/h6-13,15H,14,16H2,1-5H3
InChIKeyFYAMKCAJGGRBMX-UHFFFAOYSA-N
MW525.99 g/mol
LogP4.48
Rot. Bonds8

About benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate

benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate (PubChem CID 139487820) has the molecular formula C26H28ClN5O5 and a molecular weight of 525.99 g/mol. Its IUPAC name is benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
PubChem CID139487820
Molecular FormulaC26H28ClN5O5
Molecular Weight525.99 g/mol
Exact Mass525.18
IUPAC Namebenzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cc(Cl)cn2cc(Cn3cc(C(=O)OCc4ccccc4)nn3)nc12
InChIInChI=1S/C26H28ClN5O5/c1-25(2,3)37-24(34)26(4,5)36-21-11-18(27)12-31-13-19(28-22(21)31)14-32-15-20(29-30-32)23(33)35-16-17-9-7-6-8-10-17/h6-13,15H,14,16H2,1-5H3
InChIKeyFYAMKCAJGGRBMX-UHFFFAOYSA-N
XLogP4.48
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.99
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate (CID 139487820) is benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate is CC(C)(C)OC(=O)C(C)(C)Oc1cc(Cl)cn2cc(Cn3cc(C(=O)OCc4ccccc4)nn3)nc12.
What is the InChIKey of benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is FYAMKCAJGGRBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O5/c1-25(2,3)37-24(34)26(4,5)36-21-11-18(27)12-31-13-19(28-22(21)31)14-32-15-20(29-30-32)23(33)35-16-17-9-7-6-8-10-17/h6-13,15H,14,16H2,1-5H3.
What are the key properties of benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 525.99 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[6-chloro-8-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 139487820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).