tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate

C22H24N6O5 — CID 134190138

About tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate

tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate (PubChem CID 134190138) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
• PubChem CID: 134190138
• Molecular Formula: C22H24N6O5
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.18
• IUPAC Name: tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
• SMILES: CON(C)C(=O)Cc1noc2cc(Nc3nn(C(=O)OC(C)(C)C)c4cccnc34)ccc12
• InChI: InChI=1S/C22H24N6O5/c1-22(2,3)32-21(30)28-16-7-6-10-23-19(16)20(25-28)24-13-8-9-14-15(26-33-17(14)11-13)12-18(29)27(4)31-5/h6-11H,12H2,1-5H3,(H,24,25)
• InChIKey: QQJMYUFFIZXHNJ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate (CID 134190138) is tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate is CON(C)C(=O)Cc1noc2cc(Nc3nn(C(=O)OC(C)(C)C)c4cccnc34)ccc12.

What is the InChIKey of tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate?

The InChIKey is QQJMYUFFIZXHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-22(2,3)32-21(30)28-16-7-6-10-23-19(16)20(25-28)24-13-8-9-14-15(26-33-17(14)11-13)12-18(29)27(4)31-5/h6-11H,12H2,1-5H3,(H,24,25).

What are the key properties of tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate?

tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[2-[methoxy(methyl)amino]-2-oxoethyl]-1,2-benzoxazol-6-yl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 134190138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).