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

C26H24N4O5 — CID 46693749

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

(2-anilino-2-oxoethyl) 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46693749) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: (2-anilino-2-oxoethyl) 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 46693749
• Molecular Formula: C26H24N4O5
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.17
• IUPAC Name: (2-anilino-2-oxoethyl) 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)OCC(=O)Nc3ccccc3)cc(-c3ccc4c(c3)OCCO4)nc21
• InChI: InChI=1S/C26H24N4O5/c1-16(2)30-25-20(14-27-30)19(26(32)35-15-24(31)28-18-6-4-3-5-7-18)13-21(29-25)17-8-9-22-23(12-17)34-11-10-33-22/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,28,31)
• InChIKey: SBUDTTODZDCLDW-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2-anilino-2-oxoethyl) 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46693749) is (2-anilino-2-oxoethyl) 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 (2-anilino-2-oxoethyl) 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for (2-anilino-2-oxoethyl) 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)OCC(=O)Nc3ccccc3)cc(-c3ccc4c(c3)OCCO4)nc21.

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

The InChIKey is SBUDTTODZDCLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-16(2)30-25-20(14-27-30)19(26(32)35-15-24(31)28-18-6-4-3-5-7-18)13-21(29-25)17-8-9-22-23(12-17)34-11-10-33-22/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,28,31).

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

(2-anilino-2-oxoethyl) 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 472.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-anilino-2-oxoethyl) 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46693749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).