4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde

C25H25N3O4 — CID 171510914

IUPAC4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde
SMILESO=Cc1ccc(C2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C25H25N3O4/c29-15-16-1-3-17(4-2-16)18-9-11-27(12-10-18)20-5-6-21-19(13-20)14-28(25(21)32)22-7-8-23(30)26-24(22)31/h1-6,13,15,18,22H,7-12,14H2,(H,26,30,31)
InChIKeyCEGIKUYARMFUIV-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.64
Rot. Bonds4

About 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde

4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde (PubChem CID 171510914) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde
PubChem CID171510914
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde
SMILESO=Cc1ccc(C2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C25H25N3O4/c29-15-16-1-3-17(4-2-16)18-9-11-27(12-10-18)20-5-6-21-19(13-20)14-28(25(21)32)22-7-8-23(30)26-24(22)31/h1-6,13,15,18,22H,7-12,14H2,(H,26,30,31)
InChIKeyCEGIKUYARMFUIV-UHFFFAOYSA-N
XLogP2.64
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde with MolForge

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Launch Full Analysis

Related Compounds

3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579206
3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
CID 178005351
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]isoindole-1,3-dione
CID 170628916

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde?
The IUPAC name of 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde (CID 171510914) is 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde.
What is the SMILES notation for 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde?
The canonical SMILES for 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde is O=Cc1ccc(C2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.
What is the InChIKey of 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde?
The InChIKey is CEGIKUYARMFUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c29-15-16-1-3-17(4-2-16)18-9-11-27(12-10-18)20-5-6-21-19(13-20)14-28(25(21)32)22-7-8-23(30)26-24(22)31/h1-6,13,15,18,22H,7-12,14H2,(H,26,30,31).
What are the key properties of 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde?
4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde has a molecular weight of 431.49 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde is sourced from PubChem (CID 171510914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).