(1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C27H22N4O6 — CID 46694705

About (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46694705) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 46694705
• Molecular Formula: C27H22N4O6
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.15
• IUPAC Name: (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: CC(C)n1ncc2c(C(=O)OCN3C(=O)c4ccccc4C3=O)cc(-c3ccc4c(c3)OCCO4)nc21
• InChI: InChI=1S/C27H22N4O6/c1-15(2)31-24-20(13-28-31)19(12-21(29-24)16-7-8-22-23(11-16)36-10-9-35-22)27(34)37-14-30-25(32)17-5-3-4-6-18(17)26(30)33/h3-8,11-13,15H,9-10,14H2,1-2H3
• InChIKey: NICGHLMZBMQGFN-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 112.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46694705) is (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)n1ncc2c(C(=O)OCN3C(=O)c4ccccc4C3=O)cc(-c3ccc4c(c3)OCCO4)nc21.

What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is NICGHLMZBMQGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-15(2)31-24-20(13-28-31)19(12-21(29-24)16-7-8-22-23(11-16)36-10-9-35-22)27(34)37-14-30-25(32)17-5-3-4-6-18(17)26(30)33/h3-8,11-13,15H,9-10,14H2,1-2H3.

What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

(1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46694705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).