3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione

C18H22N4O4 — CID 170190228

IUPAC3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione
SMILESC=C/C(=C\C1=C(C)C(=O)N(C2CCC(=O)NC2=O)C1=O)N1CCNCC1
InChIInChI=1S/C18H22N4O4/c1-3-12(21-8-6-19-7-9-21)10-13-11(2)17(25)22(18(13)26)14-4-5-15(23)20-16(14)24/h3,10,14,19H,1,4-9H2,2H3,(H,20,23,24)/b12-10+
InChIKeyPIAPMSPLFXUAHN-ZRDIBKRKSA-N
MW358.40 g/mol
LogP-0.55
Rot. Bonds4

About 3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione

3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione (PubChem CID 170190228) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione
PubChem CID170190228
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione
SMILESC=C/C(=C\C1=C(C)C(=O)N(C2CCC(=O)NC2=O)C1=O)N1CCNCC1
InChIInChI=1S/C18H22N4O4/c1-3-12(21-8-6-19-7-9-21)10-13-11(2)17(25)22(18(13)26)14-4-5-15(23)20-16(14)24/h3,10,14,19H,1,4-9H2,2H3,(H,20,23,24)/b12-10+
InChIKeyPIAPMSPLFXUAHN-ZRDIBKRKSA-N
XLogP-0.55
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;ethane;prop-1-ene
CID 142368742
3-(3-ethylidene-4-methylidene-2,5-dioxopyrrolidin-1-yl)piperidine-2,6-dione
CID 123483431
3-[(3E)-3-ethylidene-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
CID 170609618
3-(4-methylpiperazin-1-yl)piperidine-2,6-dione;3-piperazin-1-ylpiperidine-2,6-dione
CID 159200633
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]isoindole-1,3-dione
CID 167720194
3-[(6R)-6-[(1E)-1-piperazin-1-ylbuta-1,3-dienyl]-1,3-oxazinan-3-yl]piperidine-2,6-dione
CID 134580084
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate
CID 175899581
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 177212209
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione (CID 170190228) is 3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione is C=C/C(=C\C1=C(C)C(=O)N(C2CCC(=O)NC2=O)C1=O)N1CCNCC1.
What is the InChIKey of 3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione?
The InChIKey is PIAPMSPLFXUAHN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-3-12(21-8-6-19-7-9-21)10-13-11(2)17(25)22(18(13)26)14-4-5-15(23)20-16(14)24/h3,10,14,19H,1,4-9H2,2H3,(H,20,23,24)/b12-10+.
What are the key properties of 3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione?
3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione has a molecular weight of 358.40 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2,5-dioxo-4-[(1E)-2-piperazin-1-ylbuta-1,3-dienyl]pyrrol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170190228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).