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

C20H21N5O4 — CID 167878992

IUPAC3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(CC(O)C5CC5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H21N5O4/c26-17(11-1-2-11)7-13-10-25(23-22-13)14-4-3-12-9-24(20(29)15(12)8-14)16-5-6-18(27)21-19(16)28/h3-4,8,10-11,16-17,26H,1-2,5-7,9H2,(H,21,27,28)
InChIKeyBGTGQEHCWJRUBA-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.34
Rot. Bonds5

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

3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167878992) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167878992
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(CC(O)C5CC5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H21N5O4/c26-17(11-1-2-11)7-13-10-25(23-22-13)14-4-3-12-9-24(20(29)15(12)8-14)16-5-6-18(27)21-19(16)28/h3-4,8,10-11,16-17,26H,1-2,5-7,9H2,(H,21,27,28)
InChIKeyBGTGQEHCWJRUBA-UHFFFAOYSA-N
XLogP0.34
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.34
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-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176
3-[5-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587
3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167864604
3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167848269
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-[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-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167771460
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-[(4-hydroxypiperidin-1-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167904853
3-[6-[4-(5-hydroxypentyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167866399

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167878992) is 3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(CC(O)C5CC5)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BGTGQEHCWJRUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-17(11-1-2-11)7-13-10-25(23-22-13)14-4-3-12-9-24(20(29)15(12)8-14)16-5-6-18(27)21-19(16)28/h3-4,8,10-11,16-17,26H,1-2,5-7,9H2,(H,21,27,28).
What are the key properties of 3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 395.42 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167878992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).