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

C21H24N6O3 — CID 167735206

IUPAC3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCNCC4c4cn[nH]c4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H24N6O3/c28-18-5-4-16(20(29)25-18)27-12-14-3-1-2-13(19(14)21(27)30)11-26-7-6-22-10-17(26)15-8-23-24-9-15/h1-3,8-9,16-17,22H,4-7,10-12H2,(H,23,24)(H,25,28,29)
InChIKeyZOMMWICEVGSSBR-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.32
Rot. Bonds4

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

3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735206) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167735206
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCNCC4c4cn[nH]c4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H24N6O3/c28-18-5-4-16(20(29)25-18)27-12-14-3-1-2-13(19(14)21(27)30)11-26-7-6-22-10-17(26)15-8-23-24-9-15/h1-3,8-9,16-17,22H,4-7,10-12H2,(H,23,24)(H,25,28,29)
InChIKeyZOMMWICEVGSSBR-UHFFFAOYSA-N
XLogP0.32
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742703
3-[4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718416
3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734754
3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740351
3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735565
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[3-oxo-4-[[(5-pyrrolidin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735839
3-[3-oxo-4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740666
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717012
3-[3-oxo-4-[(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731557
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735206) is 3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CCNCC4c4cn[nH]c4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZOMMWICEVGSSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c28-18-5-4-16(20(29)25-18)27-12-14-3-1-2-13(19(14)21(27)30)11-26-7-6-22-10-17(26)15-8-23-24-9-15/h1-3,8-9,16-17,22H,4-7,10-12H2,(H,23,24)(H,25,28,29).
What are the key properties of 3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 408.46 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[[2-(1H-pyrazol-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).