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

C24H19N5O4 — CID 177241109

IUPAC3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1nnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1ccc2occc2c1
InChIInChI=1S/C24H19N5O4/c1-28-22(15-3-6-19-13(10-15)8-9-33-19)21(26-27-28)14-2-4-17-16(11-14)12-29(24(17)32)18-5-7-20(30)25-23(18)31/h2-4,6,8-11,18H,5,7,12H2,1H3,(H,25,30,31)
InChIKeyPVZXSKDXKUVDTA-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.66
Rot. Bonds3

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

3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241109) has the molecular formula C24H19N5O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241109
Molecular FormulaC24H19N5O4
Molecular Weight441.45 g/mol
Exact Mass441.14
IUPAC Name3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1nnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1ccc2occc2c1
InChIInChI=1S/C24H19N5O4/c1-28-22(15-3-6-19-13(10-15)8-9-33-19)21(26-27-28)14-2-4-17-16(11-14)12-29(24(17)32)18-5-7-20(30)25-23(18)31/h2-4,6,8-11,18H,5,7,12H2,1H3,(H,25,30,31)
InChIKeyPVZXSKDXKUVDTA-UHFFFAOYSA-N
XLogP2.66
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075977
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]benzamide
CID 171075340
3-[6-[5-(3-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075171
3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075395
3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241040
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683
3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
3-[6-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075201
3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577392
3-[6-(1-methylindazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241260
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577590

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241109) is 3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1nnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1ccc2occc2c1.
What is the InChIKey of 3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PVZXSKDXKUVDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4/c1-28-22(15-3-6-19-13(10-15)8-9-33-19)21(26-27-28)14-2-4-17-16(11-14)12-29(24(17)32)18-5-7-20(30)25-23(18)31/h2-4,6,8-11,18H,5,7,12H2,1H3,(H,25,30,31).
What are the key properties of 3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 441.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(1-benzofuran-5-yl)-1-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).