3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H19N5O3 — CID 171075210

IUPAC3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cnnn4C4C=CC=CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19N5O3/c27-19-9-8-17(20(28)23-19)25-12-14-10-13(6-7-16(14)21(25)29)18-11-22-24-26(18)15-4-2-1-3-5-15/h1-4,6-7,10-11,15,17H,5,8-9,12H2,(H,23,27,28)
InChIKeyCRXZKCDKTVBVIN-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.76
Rot. Bonds3

About 3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075210) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075210
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cnnn4C4C=CC=CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19N5O3/c27-19-9-8-17(20(28)23-19)25-12-14-10-13(6-7-16(14)21(25)29)18-11-22-24-26(18)15-4-2-1-3-5-15/h1-4,6-7,10-11,15,17H,5,8-9,12H2,(H,23,27,28)
InChIKeyCRXZKCDKTVBVIN-UHFFFAOYSA-N
XLogP1.76
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577675
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[3-oxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166425756
3-[3-oxo-6-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723774
3-[6-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075201
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[3-oxo-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240699
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167832472
3-(6-(114C)methylidyneazaniumyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156628917
3-[6-(5-cyclopentyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075153

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075210) is 3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cnnn4C4C=CC=CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CRXZKCDKTVBVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-19-9-8-17(20(28)23-19)25-12-14-10-13(6-7-16(14)21(25)29)18-11-22-24-26(18)15-4-2-1-3-5-15/h1-4,6-7,10-11,15,17H,5,8-9,12H2,(H,23,27,28).
What are the key properties of 3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 389.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).