3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H18N6O3 — CID 167841411

IUPAC3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(-c5ccc6cnccc6c5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H18N6O3/c31-22-6-5-21(23(32)26-22)29-12-17-3-4-18(10-19(17)24(29)33)30-13-20(27-28-30)15-1-2-16-11-25-8-7-14(16)9-15/h1-4,7-11,13,21H,5-6,12H2,(H,26,31,32)
InChIKeyJRCJXCXDDYEYCP-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.24
Rot. Bonds3

About 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167841411) has the molecular formula C24H18N6O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167841411
Molecular FormulaC24H18N6O3
Molecular Weight438.45 g/mol
Exact Mass438.14
IUPAC Name3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(-c5ccc6cnccc6c5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H18N6O3/c31-22-6-5-21(23(32)26-22)29-12-17-3-4-18(10-19(17)24(29)33)30-13-20(27-28-30)15-1-2-16-11-25-8-7-14(16)9-15/h1-4,7-11,13,21H,5-6,12H2,(H,26,31,32)
InChIKeyJRCJXCXDDYEYCP-UHFFFAOYSA-N
XLogP2.24
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

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-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422935
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-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
CID 167908357
3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167848269
3-[6-[4-(4-chloro-3-methoxyphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791543
3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167878992
3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167952298
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-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167864604

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167841411) is 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(-c5ccc6cnccc6c5)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JRCJXCXDDYEYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O3/c31-22-6-5-21(23(32)26-22)29-12-17-3-4-18(10-19(17)24(29)33)30-13-20(27-28-30)15-1-2-16-11-25-8-7-14(16)9-15/h1-4,7-11,13,21H,5-6,12H2,(H,26,31,32).
What are the key properties of 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 438.45 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167841411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).