3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C48H55N11O4 — CID 166069805

About 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166069805) has the molecular formula C48H55N11O4 and a molecular weight of 850.04 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 166069805
• Molecular Formula: C48H55N11O4
• Molecular Weight: 850.04 g/mol
• Exact Mass: 849.44
• IUPAC Name: 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2[nH]nc3ncc(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(C)c7)CC6)CC5)nc4)cc23)ccc1CNC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C48H55N11O4/c1-29-22-33(6-7-34(29)25-51-44(61)45-53-46(56-63-45)48(3,4)5)42-38-24-36(27-50-43(38)55-54-42)35-8-10-39(49-26-35)32-14-17-57(18-15-32)28-31-12-19-58(20-13-31)37-9-11-40(30(2)23-37)59-21-16-41(60)52-47(59)62/h6-11,22-24,26-27,31-32H,12-21,25,28H2,1-5H3,(H,51,61)(H,50,54,55)(H,52,60,62)
• InChIKey: UHPWICPKIWUBGD-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 178.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.04
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 166069805) is 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2[nH]nc3ncc(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(C)c7)CC6)CC5)nc4)cc23)ccc1CNC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is UHPWICPKIWUBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N11O4/c1-29-22-33(6-7-34(29)25-51-44(61)45-53-46(56-63-45)48(3,4)5)42-38-24-36(27-50-43(38)55-54-42)35-8-10-39(49-26-35)32-14-17-57(18-15-32)28-31-12-19-58(20-13-31)37-9-11-40(30(2)23-37)59-21-16-41(60)52-47(59)62/h6-11,22-24,26-27,31-32H,12-21,25,28H2,1-5H3,(H,51,61)(H,50,54,55)(H,52,60,62).

What are the key properties of 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 850.04 g/mol, XLogP of 7.46, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166069805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).