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

C22H18N6O5 — CID 167908357

IUPACmethyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)c1
InChIInChI=1S/C22H18N6O5/c1-33-22(32)13-6-12(8-23-9-13)17-11-28(26-25-17)15-2-3-16-14(7-15)10-27(21(16)31)18-4-5-19(29)24-20(18)30/h2-3,6-9,11,18H,4-5,10H2,1H3,(H,24,29,30)
InChIKeyPFIMTIKUMXNGLO-UHFFFAOYSA-N
MW446.42 g/mol
LogP0.88
Rot. Bonds4

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

methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate (PubChem CID 167908357) has the molecular formula C22H18N6O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
PubChem CID167908357
Molecular FormulaC22H18N6O5
Molecular Weight446.42 g/mol
Exact Mass446.13
IUPAC Namemethyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)c1
InChIInChI=1S/C22H18N6O5/c1-33-22(32)13-6-12(8-23-9-13)17-11-28(26-25-17)15-2-3-16-14(7-15)10-27(21(16)31)18-4-5-19(29)24-20(18)30/h2-3,6-9,11,18H,4-5,10H2,1H3,(H,24,29,30)
InChIKeyPFIMTIKUMXNGLO-UHFFFAOYSA-N
XLogP0.88
TPSA136.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 50.88
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

methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
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
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]-6-fluorobenzoate
CID 167925137
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-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167934407
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
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-[(4-hydroxypiperidin-1-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167904853
3-[5-[4-(2,3-dihydro-1H-inden-5-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422971

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate (CID 167908357) is methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)c1.
What is the InChIKey of methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate?
The InChIKey is PFIMTIKUMXNGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O5/c1-33-22(32)13-6-12(8-23-9-13)17-11-28(26-25-17)15-2-3-16-14(7-15)10-27(21(16)31)18-4-5-19(29)24-20(18)30/h2-3,6-9,11,18H,4-5,10H2,1H3,(H,24,29,30).
What are the key properties of methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate?
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate has a molecular weight of 446.42 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 167908357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).