(1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C21H13N3O6 — CID 46682221

IUPAC(1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccco3)cc(C(=O)OCN3C(=O)c4ccccc4C3=O)c12
InChIInChI=1S/C21H13N3O6/c1-11-17-14(9-15(16-7-4-8-28-16)22-18(17)30-23-11)21(27)29-10-24-19(25)12-5-2-3-6-13(12)20(24)26/h2-9H,10H2,1H3
InChIKeyWNZFYSDDHSNLIV-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.20
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46682221) has the molecular formula C21H13N3O6 and a molecular weight of 403.35 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46682221
Molecular FormulaC21H13N3O6
Molecular Weight403.35 g/mol
Exact Mass403.08
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccco3)cc(C(=O)OCN3C(=O)c4ccccc4C3=O)c12
InChIInChI=1S/C21H13N3O6/c1-11-17-14(9-15(16-7-4-8-28-16)22-18(17)30-23-11)21(27)29-10-24-19(25)12-5-2-3-6-13(12)20(24)26/h2-9H,10H2,1H3
InChIKeyWNZFYSDDHSNLIV-UHFFFAOYSA-N
XLogP3.20
TPSA115.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825277
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35732647
[2-(butylamino)-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682004
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682037
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681757
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485239
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484811
N-ethyl-6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 47138995
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682070
N-butyl-6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46605297
6-(furan-2-yl)-N,3-dimethyl-N-[(2-methylphenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 18150886
6-(furan-2-yl)-N-hexyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46515720

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 46682221) is (1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3ccco3)cc(C(=O)OCN3C(=O)c4ccccc4C3=O)c12.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is WNZFYSDDHSNLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O6/c1-11-17-14(9-15(16-7-4-8-28-16)22-18(17)30-23-11)21(27)29-10-24-19(25)12-5-2-3-6-13(12)20(24)26/h2-9H,10H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 403.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46682221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).