3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H26N6O3 — CID 167724749

IUPAC3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1nccc1C1CNCCN1Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H26N6O3/c1-26-17(7-8-24-26)19-11-23-9-10-27(19)12-14-3-2-4-15-16(14)13-28(22(15)31)18-5-6-20(29)25-21(18)30/h2-4,7-8,18-19,23H,5-6,9-13H2,1H3,(H,25,29,30)
InChIKeyOYNUMSXBJFCYAE-UHFFFAOYSA-N
MW422.49 g/mol
LogP0.33
Rot. Bonds4

About 3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724749) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167724749
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1nccc1C1CNCCN1Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H26N6O3/c1-26-17(7-8-24-26)19-11-23-9-10-27(19)12-14-3-2-4-15-16(14)13-28(22(15)31)18-5-6-20(29)25-21(18)30/h2-4,7-8,18-19,23H,5-6,9-13H2,1H3,(H,25,29,30)
InChIKeyOYNUMSXBJFCYAE-UHFFFAOYSA-N
XLogP0.33
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736568
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]piperazine-2-carboxamide
CID 167729974
3-[7-[[2-(fluoromethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739208
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-(1,4-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726631
3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730033
3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723257
3-[3-oxo-7-[(2-piperazin-1-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738612
3-[7-[[methyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726173
3-[7-[(4-amino-2-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716901
3-[3-oxo-7-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727207
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167724749) is 3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1nccc1C1CNCCN1Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OYNUMSXBJFCYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-26-17(7-8-24-26)19-11-23-9-10-27(19)12-14-3-2-4-15-16(14)13-28(22(15)31)18-5-6-20(29)25-21(18)30/h2-4,7-8,18-19,23H,5-6,9-13H2,1H3,(H,25,29,30).
What are the key properties of 3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 422.49 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-(2-methylpyrazol-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).