2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione

C38H38N8O8 — CID 155739812

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCCOCCc4cn(Cc5cccc(N6CCN(/C=C/C(=O)c7ccccc7O)CC6)n5)nn4)c3C2=O)C(=O)N1
InChIInChI=1S/C38H38N8O8/c47-30-8-2-1-6-27(30)31(48)13-15-43-16-18-44(19-17-43)33-10-3-5-25(39-33)23-45-24-26(41-42-45)14-20-53-21-22-54-32-9-4-7-28-35(32)38(52)46(37(28)51)29-11-12-34(49)40-36(29)50/h1-10,13,15,24,29,47H,11-12,14,16-23H2,(H,40,49,50)/b15-13+
InChIKeyJRVMZARSEXKCOL-FYWRMAATSA-N
MW734.77 g/mol
LogP1.98
Rot. Bonds14

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 155739812) has the molecular formula C38H38N8O8 and a molecular weight of 734.77 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione
PubChem CID155739812
Molecular FormulaC38H38N8O8
Molecular Weight734.77 g/mol
Exact Mass734.28
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCCOCCc4cn(Cc5cccc(N6CCN(/C=C/C(=O)c7ccccc7O)CC6)n5)nn4)c3C2=O)C(=O)N1
InChIInChI=1S/C38H38N8O8/c47-30-8-2-1-6-27(30)31(48)13-15-43-16-18-44(19-17-43)33-10-3-5-25(39-33)23-45-24-26(41-42-45)14-20-53-21-22-54-32-9-4-7-28-35(32)38(52)46(37(28)51)29-11-12-34(49)40-36(29)50/h1-10,13,15,24,29,47H,11-12,14,16-23H2,(H,40,49,50)/b15-13+
InChIKeyJRVMZARSEXKCOL-FYWRMAATSA-N
XLogP1.98
TPSA189.39 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.77
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione (CID 155739812) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCCOCCc4cn(Cc5cccc(N6CCN(/C=C/C(=O)c7ccccc7O)CC6)n5)nn4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione?
The InChIKey is JRVMZARSEXKCOL-FYWRMAATSA-N. The full InChI is InChI=1S/C38H38N8O8/c47-30-8-2-1-6-27(30)31(48)13-15-43-16-18-44(19-17-43)33-10-3-5-25(39-33)23-45-24-26(41-42-45)14-20-53-21-22-54-32-9-4-7-28-35(32)38(52)46(37(28)51)29-11-12-34(49)40-36(29)50/h1-10,13,15,24,29,47H,11-12,14,16-23H2,(H,40,49,50)/b15-13+.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 734.77 g/mol, XLogP of 1.98, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 155739812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).