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

C24H31N5O4 — CID 178160768

IUPAC4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(CC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C24H31N5O4/c30-16-27-11-9-26(10-12-27)14-17-5-7-28(8-6-17)19-1-2-20-18(13-19)15-29(24(20)33)21-3-4-22(31)25-23(21)32/h1-2,13,16-17,21H,3-12,14-15H2,(H,25,31,32)
InChIKeyXIZYNKCKLURIAB-UHFFFAOYSA-N
MW453.54 g/mol
LogP0.44
Rot. Bonds5

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

4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde (PubChem CID 178160768) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
PubChem CID178160768
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(CC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C24H31N5O4/c30-16-27-11-9-26(10-12-27)14-17-5-7-28(8-6-17)19-1-2-20-18(13-19)15-29(24(20)33)21-3-4-22(31)25-23(21)32/h1-2,13,16-17,21H,3-12,14-15H2,(H,25,31,32)
InChIKeyXIZYNKCKLURIAB-UHFFFAOYSA-N
XLogP0.44
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 50.44
H-Bond Donors ≤ 51
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

(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
(3S)-3-[6-[4-(2-azaspiro[3.5]nonan-7-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171656880
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
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
2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 171724536
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400
2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide
CID 171724534
3-[6-[4-[[1-[4-[(1S,2R)-6-hydroxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177085110
(3S)-3-[6-[4-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172908440
4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]benzaldehyde
CID 171510914
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790

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]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde (CID 178160768) is 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde is O=CN1CCN(CC2CCN(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]methyl]piperazine-1-carbaldehyde?
The InChIKey is XIZYNKCKLURIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c30-16-27-11-9-26(10-12-27)14-17-5-7-28(8-6-17)19-1-2-20-18(13-19)15-29(24(20)33)21-3-4-22(31)25-23(21)32/h1-2,13,16-17,21H,3-12,14-15H2,(H,25,31,32).
What are the key properties of 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde?
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde has a molecular weight of 453.54 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 178160768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).