5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde

C18H20N4O4 — CID 174370473

IUPAC5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde
SMILESO=CC1CNC(=O)C(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C1
InChIInChI=1S/C18H20N4O4/c23-10-11-7-15(16(24)20-9-11)22-17(25)13-2-1-12(8-14(13)18(22)26)21-5-3-19-4-6-21/h1-2,8,10-11,15,19H,3-7,9H2,(H,20,24)
InChIKeyUWTXZSHWZVAFKR-UHFFFAOYSA-N
MW356.38 g/mol
LogP-0.60
Rot. Bonds3

About 5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde

5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde (PubChem CID 174370473) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde.

Molecular Properties

Compound Name5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde
PubChem CID174370473
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde
SMILESO=CC1CNC(=O)C(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C1
InChIInChI=1S/C18H20N4O4/c23-10-11-7-15(16(24)20-9-11)22-17(25)13-2-1-12(8-14(13)18(22)26)21-5-3-19-4-6-21/h1-2,8,10-11,15,19H,3-7,9H2,(H,20,24)
InChIKeyUWTXZSHWZVAFKR-UHFFFAOYSA-N
XLogP-0.60
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;ethane;prop-1-ene
CID 142368742
(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde
CID 146485017
2-ethyl-5-piperazin-1-ylisoindole-1,3-dione
CID 117006287
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 166113555
tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 163799042
5-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 171705610
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136867
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione;ethane
CID 156709609
5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride
CID 175900965
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 165137740

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde?
The IUPAC name of 5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde (CID 174370473) is 5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde.
What is the SMILES notation for 5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde?
The canonical SMILES for 5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde is O=CC1CNC(=O)C(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C1.
What is the InChIKey of 5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde?
The InChIKey is UWTXZSHWZVAFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c23-10-11-7-15(16(24)20-9-11)22-17(25)13-2-1-12(8-14(13)18(22)26)21-5-3-19-4-6-21/h1-2,8,10-11,15,19H,3-7,9H2,(H,20,24).
What are the key properties of 5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde?
5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde has a molecular weight of 356.38 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde is sourced from PubChem (CID 174370473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).