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

C21H17N5O3 — CID 171577675

IUPAC3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cnnn4-c4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H17N5O3/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/h1-7,10-11,17H,8-9,12H2,(H,23,27,28)
InChIKeyAHBHEDVPOVEHIV-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.70
Rot. Bonds3

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

3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171577675) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171577675
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cnnn4-c4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H17N5O3/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/h1-7,10-11,17H,8-9,12H2,(H,23,27,28)
InChIKeyAHBHEDVPOVEHIV-UHFFFAOYSA-N
XLogP1.70
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.70
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-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241479
3-[6-(3-cyclohexa-2,4-dien-1-yltriazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075210
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[3-oxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166425756
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]isoindole-1,3-dione
CID 170628916
3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167832472
3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241091
3-[6-[4-(cyclopropylmethyl)-1-phenylimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241483
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683
3-[6-(5-benzyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174263331
(3S)-3-[6-[1-(difluoromethyl)-5-phenylpyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241035

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171577675) is 3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cnnn4-c4ccccc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AHBHEDVPOVEHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/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/h1-7,10-11,17H,8-9,12H2,(H,23,27,28).
What are the key properties of 3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 387.40 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171577675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).