3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C24H33N5O3 — CID 154670400

IUPAC3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCC(CCN5CCNCC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H33N5O3/c30-22-4-3-21(23(31)26-22)29-16-18-15-19(1-2-20(18)24(29)32)28-11-6-17(7-12-28)5-10-27-13-8-25-9-14-27/h1-2,15,17,21,25H,3-14,16H2,(H,26,30,31)
InChIKeyIJPCEXQPGAUIIJ-UHFFFAOYSA-N
MW439.56 g/mol
LogP0.96
Rot. Bonds5

About 3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154670400) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154670400
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCC(CCN5CCNCC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H33N5O3/c30-22-4-3-21(23(31)26-22)29-16-18-15-19(1-2-20(18)24(29)32)28-11-6-17(7-12-28)5-10-27-13-8-25-9-14-27/h1-2,15,17,21,25H,3-14,16H2,(H,26,30,31)
InChIKeyIJPCEXQPGAUIIJ-UHFFFAOYSA-N
XLogP0.96
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171510727
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
3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine
CID 155229327
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
3-[3-oxo-6-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172592012
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
(3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146567083
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154670400) is 3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCC(CCN5CCNCC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IJPCEXQPGAUIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c30-22-4-3-21(23(31)26-22)29-16-18-15-19(1-2-20(18)24(29)32)28-11-6-17(7-12-28)5-10-27-13-8-25-9-14-27/h1-2,15,17,21,25H,3-14,16H2,(H,26,30,31).
What are the key properties of 3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 439.56 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154670400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).