benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

C28H33N5O5S — CID 3690243

About benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 3690243) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
• PubChem CID: 3690243
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
• SMILES: Cc1nn(C)c2ncc(C(=O)N3CCC(N4C(=O)OCC4C(=O)OCc4ccccc4)CC3)c(SC(C)C)c12
• InChI: InChI=1S/C28H33N5O5S/c1-17(2)39-24-21(14-29-25-23(24)18(3)30-31(25)4)26(34)32-12-10-20(11-13-32)33-22(16-38-28(33)36)27(35)37-15-19-8-6-5-7-9-19/h5-9,14,17,20,22H,10-13,15-16H2,1-4H3
• InChIKey: YWNSNUYUNFXKCE-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 106.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?

The IUPAC name of benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 3690243) is benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

What is the SMILES notation for benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?

The canonical SMILES for benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is Cc1nn(C)c2ncc(C(=O)N3CCC(N4C(=O)OCC4C(=O)OCc4ccccc4)CC3)c(SC(C)C)c12.

What is the InChIKey of benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?

The InChIKey is YWNSNUYUNFXKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-17(2)39-24-21(14-29-25-23(24)18(3)30-31(25)4)26(34)32-12-10-20(11-13-32)33-22(16-38-28(33)36)27(35)37-15-19-8-6-5-7-9-19/h5-9,14,17,20,22H,10-13,15-16H2,1-4H3.

What are the key properties of benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?

benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 3690243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).