[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate

C25H21N5O8 — CID 169257368

IUPAC[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Oc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2C)c1
InChIInChI=1S/C25H21N5O8/c1-12-21(27-28-30(12)16-11-13(36-2)7-9-17(16)37-3)25(35)38-18-6-4-5-14-20(18)24(34)29(23(14)33)15-8-10-19(31)26-22(15)32/h4-7,9,11,15H,8,10H2,1-3H3,(H,26,31,32)
InChIKeyXSFQTUXSGWQRTM-UHFFFAOYSA-N
MW519.47 g/mol
LogP1.21
Rot. Bonds6

About [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate

[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 169257368) has the molecular formula C25H21N5O8 and a molecular weight of 519.47 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID169257368
Molecular FormulaC25H21N5O8
Molecular Weight519.47 g/mol
Exact Mass519.14
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Oc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2C)c1
InChIInChI=1S/C25H21N5O8/c1-12-21(27-28-30(12)16-11-13(36-2)7-9-17(16)37-3)25(35)38-18-6-4-5-14-20(18)24(34)29(23(14)33)15-8-10-19(31)26-22(15)32/h4-7,9,11,15H,8,10H2,1-3H3,(H,26,31,32)
InChIKeyXSFQTUXSGWQRTM-UHFFFAOYSA-N
XLogP1.21
TPSA159.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate (CID 169257368) is [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate is COc1ccc(OC)c(-n2nnc(C(=O)Oc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2C)c1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is XSFQTUXSGWQRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O8/c1-12-21(27-28-30(12)16-11-13(36-2)7-9-17(16)37-3)25(35)38-18-6-4-5-14-20(18)24(34)29(23(14)33)15-8-10-19(31)26-22(15)32/h4-7,9,11,15H,8,10H2,1-3H3,(H,26,31,32).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate?
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 519.47 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 169257368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).