[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C20H18N4O5 — CID 55490841

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 55490841) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
• PubChem CID: 55490841
• Molecular Formula: C20H18N4O5
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.13
• IUPAC Name: [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
• SMILES: CC(C)n1ncc2cc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cnc21
• InChI: InChI=1S/C20H18N4O5/c1-11(2)24-19-13(8-22-24)5-14(7-21-19)20(27)29-9-16(25)12-3-4-17-15(6-12)23-18(26)10-28-17/h3-8,11H,9-10H2,1-2H3,(H,23,26)
• InChIKey: QNXLMWGZGKRAEP-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?

The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 55490841) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?

The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CC(C)n1ncc2cc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cnc21.

What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?

The InChIKey is QNXLMWGZGKRAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-11(2)24-19-13(8-22-24)5-14(7-21-19)20(27)29-9-16(25)12-3-4-17-15(6-12)23-18(26)10-28-17/h3-8,11H,9-10H2,1-2H3,(H,23,26).

What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 394.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 55490841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).