3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C22H26N6O3 — CID 167724062

IUPAC3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4ccnn4C4CCCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H26N6O3/c29-20-6-5-18(21(30)26-20)27-13-15-10-14(3-4-17(15)22(27)31)11-24-19-7-9-25-28(19)16-2-1-8-23-12-16/h3-4,7,9-10,16,18,23-24H,1-2,5-6,8,11-13H2,(H,26,29,30)
InChIKeyBEMYABKSYXUAMM-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.18
Rot. Bonds5

About 3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724062) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167724062
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4ccnn4C4CCCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H26N6O3/c29-20-6-5-18(21(30)26-20)27-13-15-10-14(3-4-17(15)22(27)31)11-24-19-7-9-25-28(19)16-2-1-8-23-12-16/h3-4,7,9-10,16,18,23-24H,1-2,5-6,8,11-13H2,(H,26,29,30)
InChIKeyBEMYABKSYXUAMM-UHFFFAOYSA-N
XLogP1.18
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-6-[[(2-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721435
3-[6-[[[(3R,4S)-3-hydroxypiperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736321
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[3-oxo-6-[(1,2,3,4-tetrahydroquinolin-7-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723538
3-[6-[[[(2S)-morpholin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715800
3-[6-[(7-azaspiro[3.5]nonan-9-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740267
3-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508
3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736615
3-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456
3-[3-oxo-6-[[(2-piperazin-1-yl-3-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728123
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724906

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167724062) is 3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNc4ccnn4C4CCCNC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BEMYABKSYXUAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c29-20-6-5-18(21(30)26-20)27-13-15-10-14(3-4-17(15)22(27)31)11-24-19-7-9-25-28(19)16-2-1-8-23-12-16/h3-4,7,9-10,16,18,23-24H,1-2,5-6,8,11-13H2,(H,26,29,30).
What are the key properties of 3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 422.49 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[(2-piperidin-3-ylpyrazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).