3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C45H49N9O4 — CID 170165225

About 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 170165225) has the molecular formula C45H49N9O4 and a molecular weight of 779.95 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 170165225
• Molecular Formula: C45H49N9O4
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.39
• IUPAC Name: 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CCc6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)cc23)ccc1C(C)NC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C45H49N9O4/c1-27-24-32(12-15-35(27)28(2)47-42(57)43-49-44(52-58-43)45(3,4)5)39-37-25-33(26-46-40(37)51-50-39)30-10-13-34(14-11-30)54-22-20-53(21-23-54)19-18-29-6-8-31(9-7-29)36-16-17-38(55)48-41(36)56/h6-15,24-26,28,36H,16-23H2,1-5H3,(H,47,57)(H,46,50,51)(H,48,55,56)
• InChIKey: OZMFTVXQSIGYCS-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 162.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 170165225) is 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CCc6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)cc23)ccc1C(C)NC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is OZMFTVXQSIGYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N9O4/c1-27-24-32(12-15-35(27)28(2)47-42(57)43-49-44(52-58-43)45(3,4)5)39-37-25-33(26-46-40(37)51-50-39)30-10-13-34(14-11-30)54-22-20-53(21-23-54)19-18-29-6-8-31(9-7-29)36-16-17-38(55)48-41(36)56/h6-15,24-26,28,36H,16-23H2,1-5H3,(H,47,57)(H,46,50,51)(H,48,55,56).

What are the key properties of 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 779.95 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 170165225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).