[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate

C17H13N3O6 — CID 51047439

IUPAC[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate
SMILESCOc1ccc(C(=O)OCc2nc(-c3ccc4c(c3)OCO4)no2)cn1
InChIInChI=1S/C17H13N3O6/c1-22-14-5-3-11(7-18-14)17(21)23-8-15-19-16(20-26-15)10-2-4-12-13(6-10)25-9-24-12/h2-7H,8-9H2,1H3
InChIKeyUVZXWNYXQIPONL-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.23
Rot. Bonds5

About [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate

[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate (PubChem CID 51047439) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate
PubChem CID51047439
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate
SMILESCOc1ccc(C(=O)OCc2nc(-c3ccc4c(c3)OCO4)no2)cn1
InChIInChI=1S/C17H13N3O6/c1-22-14-5-3-11(7-18-14)17(21)23-8-15-19-16(20-26-15)10-2-4-12-13(6-10)25-9-24-12/h2-7H,8-9H2,1H3
InChIKeyUVZXWNYXQIPONL-UHFFFAOYSA-N
XLogP2.23
TPSA105.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate with MolForge

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Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylamino)benzoate
CID 46856657
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 46856650
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 51047444
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 46856643
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 42797734

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate (CID 51047439) is [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate is COc1ccc(C(=O)OCc2nc(-c3ccc4c(c3)OCO4)no2)cn1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate?
The InChIKey is UVZXWNYXQIPONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c1-22-14-5-3-11(7-18-14)17(21)23-8-15-19-16(20-26-15)10-2-4-12-13(6-10)25-9-24-12/h2-7H,8-9H2,1H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate?
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate has a molecular weight of 355.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate is sourced from PubChem (CID 51047439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).