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

C22H19N5O4 — CID 167864604

IUPAC3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(C(O)c5ccccc5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H19N5O4/c28-19-9-8-18(21(30)23-19)26-11-14-6-7-15(10-16(14)22(26)31)27-12-17(24-25-27)20(29)13-4-2-1-3-5-13/h1-7,10,12,18,20,29H,8-9,11H2,(H,23,28,30)
InChIKeyJCYNWHWEJMOMGT-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.11
Rot. Bonds4

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

3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167864604) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167864604
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(C(O)c5ccccc5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H19N5O4/c28-19-9-8-18(21(30)23-19)26-11-14-6-7-15(10-16(14)22(26)31)27-12-17(24-25-27)20(29)13-4-2-1-3-5-13/h1-7,10,12,18,20,29H,8-9,11H2,(H,23,28,30)
InChIKeyJCYNWHWEJMOMGT-UHFFFAOYSA-N
XLogP1.11
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.11
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-[6-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167761400
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-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167852447
3-[5-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587
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-[3-oxo-5-[4-[(4-phenylimidazol-1-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167780794
3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167771460
3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167819524
1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea
CID 167990868
3-[6-[4-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176
2-(2,6-dioxopiperidin-3-yl)-5-[4-(1-hydroxy-2-phenylethyl)triazol-1-yl]isoindole-1,3-dione
CID 167968292
3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167848269

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167864604) is 3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(C(O)c5ccccc5)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JCYNWHWEJMOMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c28-19-9-8-18(21(30)23-19)26-11-14-6-7-15(10-16(14)22(26)31)27-12-17(24-25-27)20(29)13-4-2-1-3-5-13/h1-7,10,12,18,20,29H,8-9,11H2,(H,23,28,30).
What are the key properties of 3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 417.43 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167864604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).