methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate

C23H19N5O5 — CID 167749714

IUPACmethyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C23H19N5O5/c1-33-23(32)17-5-3-2-4-16(17)18-12-28(26-25-18)14-6-7-15-13(10-14)11-27(22(15)31)19-8-9-20(29)24-21(19)30/h2-7,10,12,19H,8-9,11H2,1H3,(H,24,29,30)
InChIKeyIJTAGAZQFIUAOS-UHFFFAOYSA-N
MW445.44 g/mol
LogP1.48
Rot. Bonds4

About methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate

methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate (PubChem CID 167749714) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
PubChem CID167749714
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Namemethyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C23H19N5O5/c1-33-23(32)17-5-3-2-4-16(17)18-12-28(26-25-18)14-6-7-15-13(10-14)11-27(22(15)31)19-8-9-20(29)24-21(19)30/h2-7,10,12,19H,8-9,11H2,1H3,(H,24,29,30)
InChIKeyIJTAGAZQFIUAOS-UHFFFAOYSA-N
XLogP1.48
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate with MolForge

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Related Compounds

methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]-6-fluorobenzoate
CID 167925137
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
CID 167908357
methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate
CID 176972047
3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167751325
3-[6-[4-(4-chloro-3-methoxyphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791543
3-[6-[4-(2-amino-5-fluorophenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422852
3-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
3-[6-[4-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176
3-[6-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167761400
1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]-3-(2-fluorophenyl)urea
CID 167907546
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 166428213
3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167934407

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate?
The IUPAC name of methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate (CID 167749714) is methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate.
What is the SMILES notation for methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate?
The canonical SMILES for methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate is COC(=O)c1ccccc1-c1cn(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate?
The InChIKey is IJTAGAZQFIUAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c1-33-23(32)17-5-3-2-4-16(17)18-12-28(26-25-18)14-6-7-15-13(10-14)11-27(22(15)31)19-8-9-20(29)24-21(19)30/h2-7,10,12,19H,8-9,11H2,1H3,(H,24,29,30).
What are the key properties of methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate?
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate has a molecular weight of 445.44 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate is sourced from PubChem (CID 167749714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).