3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H25N7O3 — CID 167714798

IUPAC3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNc4cc(N5CCNCC5)n[nH]4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H25N7O3/c29-19-5-4-16(20(30)24-19)28-12-15-13(2-1-3-14(15)21(28)31)11-23-17-10-18(26-25-17)27-8-6-22-7-9-27/h1-3,10,16,22H,4-9,11-12H2,(H2,23,25,26)(H,24,29,30)
InChIKeyMGQYTZTUFDJNPT-UHFFFAOYSA-N
MW423.48 g/mol
LogP0.19
Rot. Bonds5

About 3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167714798) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167714798
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNc4cc(N5CCNCC5)n[nH]4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H25N7O3/c29-19-5-4-16(20(30)24-19)28-12-15-13(2-1-3-14(15)21(28)31)11-23-17-10-18(26-25-17)27-8-6-22-7-9-27/h1-3,10,16,22H,4-9,11-12H2,(H2,23,25,26)(H,24,29,30)
InChIKeyMGQYTZTUFDJNPT-UHFFFAOYSA-N
XLogP0.19
TPSA122.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[3-oxo-7-[(2-piperazin-1-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738612
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[[5-(hydroxymethyl)azepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719809
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716749
3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716275
3-[3-oxo-7-[[(5-phenylazepan-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718185
3-[3-oxo-7-(2-piperazin-1-ylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292529
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[3-oxo-7-[[(3-piperidin-4-yl-1,2-oxazol-5-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731607
3-[7-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715937

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167714798) is 3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNc4cc(N5CCNCC5)n[nH]4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MGQYTZTUFDJNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c29-19-5-4-16(20(30)24-19)28-12-15-13(2-1-3-14(15)21(28)31)11-23-17-10-18(26-25-17)27-8-6-22-7-9-27/h1-3,10,16,22H,4-9,11-12H2,(H2,23,25,26)(H,24,29,30).
What are the key properties of 3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 423.48 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[(3-piperazin-1-yl-1H-pyrazol-5-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167714798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).