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

C47H50N10O6 — CID 166069754

About 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166069754) has the molecular formula C47H50N10O6 and a molecular weight of 850.98 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 166069754
• Molecular Formula: C47H50N10O6
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.39
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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(CCOc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7)CC5)cc4)cc23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C47H50N10O6/c1-27-23-30(11-14-34(27)28(2)49-43(60)44-51-46(54-63-44)47(3,4)5)40-35-24-32(25-48-41(35)53-52-40)29-9-12-33(13-10-29)56-19-17-55(18-20-56)21-22-62-37-8-6-7-31-26-57(45(61)39(31)37)36-15-16-38(58)50-42(36)59/h6-14,23-25,28,36H,15-22,26H2,1-5H3,(H,49,60)(H,48,52,53)(H,50,58,59)/t28-,36-/m1/s1
• InChIKey: QGNCFSVRINVJFF-XVODIUIHSA-N
• XLogP: 5.73
• TPSA: 191.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 166069754) is 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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(CCOc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7)CC5)cc4)cc23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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 QGNCFSVRINVJFF-XVODIUIHSA-N. The full InChI is InChI=1S/C47H50N10O6/c1-27-23-30(11-14-34(27)28(2)49-43(60)44-51-46(54-63-44)47(3,4)5)40-35-24-32(25-48-41(35)53-52-40)29-9-12-33(13-10-29)56-19-17-55(18-20-56)21-22-62-37-8-6-7-31-26-57(45(61)39(31)37)36-15-16-38(58)50-42(36)59/h6-14,23-25,28,36H,15-22,26H2,1-5H3,(H,49,60)(H,48,52,53)(H,50,58,59)/t28-,36-/m1/s1.

What are the key properties of 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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 850.98 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]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 166069754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).