[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate

C21H17N3O6 — CID 22424675

IUPAC[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate
SMILESCOc1ccc(-c2noc(-c3cc4c(COC(C)=O)cnc(C)c4oc3=O)n2)cc1
InChIInChI=1S/C21H17N3O6/c1-11-18-16(14(9-22-11)10-28-12(2)25)8-17(21(26)29-18)20-23-19(24-30-20)13-4-6-15(27-3)7-5-13/h4-9H,10H2,1-3H3
InChIKeyNABVJJOYRHVIHJ-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.29
Rot. Bonds5

About [3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate

[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate (PubChem CID 22424675) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is [3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate
PubChem CID22424675
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate
SMILESCOc1ccc(-c2noc(-c3cc4c(COC(C)=O)cnc(C)c4oc3=O)n2)cc1
InChIInChI=1S/C21H17N3O6/c1-11-18-16(14(9-22-11)10-28-12(2)25)8-17(21(26)29-18)20-23-19(24-30-20)13-4-6-15(27-3)7-5-13/h4-9H,10H2,1-3H3
InChIKeyNABVJJOYRHVIHJ-UHFFFAOYSA-N
XLogP3.29
TPSA117.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate?
The IUPAC name of [3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate (CID 22424675) is [3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate.
What is the SMILES notation for [3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate?
The canonical SMILES for [3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate is COc1ccc(-c2noc(-c3cc4c(COC(C)=O)cnc(C)c4oc3=O)n2)cc1.
What is the InChIKey of [3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate?
The InChIKey is NABVJJOYRHVIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-11-18-16(14(9-22-11)10-28-12(2)25)8-17(21(26)29-18)20-23-19(24-30-20)13-4-6-15(27-3)7-5-13/h4-9H,10H2,1-3H3.
What are the key properties of [3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate?
[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate has a molecular weight of 407.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-2-oxopyrano[2,3-c]pyridin-5-yl]methyl acetate is sourced from PubChem (CID 22424675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).