5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione

C26H19N5O4 — CID 146603452

IUPAC5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)C(=O)OC5=O)cc3C2=O)n1
InChIInChI=1S/C26H19N5O4/c1-14(2)31-13-27-29-23(31)21-4-3-5-22(28-21)30-12-17-7-6-15(10-19(17)24(30)32)16-8-9-18-20(11-16)26(34)35-25(18)33/h3-11,13-14H,12H2,1-2H3
InChIKeyRGVYXRQGDOIRCV-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.06
Rot. Bonds4

About 5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione

5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione (PubChem CID 146603452) has the molecular formula C26H19N5O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is 5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione
PubChem CID146603452
Molecular FormulaC26H19N5O4
Molecular Weight465.47 g/mol
Exact Mass465.14
IUPAC Name5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)C(=O)OC5=O)cc3C2=O)n1
InChIInChI=1S/C26H19N5O4/c1-14(2)31-13-27-29-23(31)21-4-3-5-22(28-21)30-12-17-7-6-15(10-19(17)24(30)32)16-8-9-18-20(11-16)26(34)35-25(18)33/h3-11,13-14H,12H2,1-2H3
InChIKeyRGVYXRQGDOIRCV-UHFFFAOYSA-N
XLogP4.06
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione (CID 146603452) is 5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)C(=O)OC5=O)cc3C2=O)n1.
What is the InChIKey of 5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione?
The InChIKey is RGVYXRQGDOIRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O4/c1-14(2)31-13-27-29-23(31)21-4-3-5-22(28-21)30-12-17-7-6-15(10-19(17)24(30)32)16-8-9-18-20(11-16)26(34)35-25(18)33/h3-11,13-14H,12H2,1-2H3.
What are the key properties of 5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione?
5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione has a molecular weight of 465.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 146603452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).