3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H22N6O4 — CID 167848269

IUPAC3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(CC5CCCNC5=O)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H22N6O4/c28-18-6-5-17(20(30)23-18)26-10-13-3-4-15(9-16(13)21(26)31)27-11-14(24-25-27)8-12-2-1-7-22-19(12)29/h3-4,9,11-12,17H,1-2,5-8,10H2,(H,22,29)(H,23,28,30)
InChIKeyQVRJGQFVCTWQSR-UHFFFAOYSA-N
MW422.45 g/mol
LogP0.10
Rot. Bonds4

About 3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167848269) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167848269
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(CC5CCCNC5=O)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H22N6O4/c28-18-6-5-17(20(30)23-18)26-10-13-3-4-15(9-16(13)21(26)31)27-11-14(24-25-27)8-12-2-1-7-22-19(12)29/h3-4,9,11-12,17H,1-2,5-8,10H2,(H,22,29)(H,23,28,30)
InChIKeyQVRJGQFVCTWQSR-UHFFFAOYSA-N
XLogP0.10
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 50.10
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-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587
3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167771460
3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167878992
3-[5-[4-(2,3-dihydro-1H-inden-5-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422971
3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167759616
3-[6-[4-(oxan-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167976924
3-[3-oxo-5-[4-[(4-phenylimidazol-1-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167780794
3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422935
3-[6-[4-[(cyclobutylamino)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167837406
3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167864604
3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167841411
3-[3-oxo-5-[4-(7-oxo-6,9-diazaspiro[4.5]decane-9-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167936051

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167848269) is 3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(CC5CCCNC5=O)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QVRJGQFVCTWQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c28-18-6-5-17(20(30)23-18)26-10-13-3-4-15(9-16(13)21(26)31)27-11-14(24-25-27)8-12-2-1-7-22-19(12)29/h3-4,9,11-12,17H,1-2,5-8,10H2,(H,22,29)(H,23,28,30).
What are the key properties of 3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 422.45 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167848269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).