[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

C22H18N4O7 — CID 55497663

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cc2)no1
InChIInChI=1S/C22H18N4O7/c1-12-23-18(25-33-12)10-31-15-6-3-13(4-7-15)22(30)32-11-19(27)24-14-5-8-16-17(9-14)21(29)26(2)20(16)28/h3-9H,10-11H2,1-2H3,(H,24,27)
InChIKeyMJKFYQUYSCKNSS-UHFFFAOYSA-N
MW450.41 g/mol
LogP1.98
Rot. Bonds7

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (PubChem CID 55497663) has the molecular formula C22H18N4O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
PubChem CID55497663
Molecular FormulaC22H18N4O7
Molecular Weight450.41 g/mol
Exact Mass450.12
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cc2)no1
InChIInChI=1S/C22H18N4O7/c1-12-23-18(25-33-12)10-31-15-6-3-13(4-7-15)22(30)32-11-19(27)24-14-5-8-16-17(9-14)21(29)26(2)20(16)28/h3-9H,10-11H2,1-2H3,(H,24,27)
InChIKeyMJKFYQUYSCKNSS-UHFFFAOYSA-N
XLogP1.98
TPSA140.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 46543821
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 16603119
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 32690095
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55378683
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 16603120
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55379142
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 35493074
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 32684656
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55497665
3-pyridin-4-ylpropyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55487562
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240217

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (CID 55497663) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is Cc1nc(COc2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cc2)no1.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The InChIKey is MJKFYQUYSCKNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O7/c1-12-23-18(25-33-12)10-31-15-6-3-13(4-7-15)22(30)32-11-19(27)24-14-5-8-16-17(9-14)21(29)26(2)20(16)28/h3-9H,10-11H2,1-2H3,(H,24,27).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate has a molecular weight of 450.41 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is sourced from PubChem (CID 55497663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).