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

C49H57N11O4 — CID 169284994

IUPAC5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2[nH]nc3ncc(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(C)c7)CC6)CC5)cn4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C49H57N11O4/c1-29-23-34(7-10-38(29)31(3)52-46(62)45-54-47(64-57-45)49(4,5)6)43-39-25-36(27-51-44(39)56-55-43)40-11-8-35(26-50-40)33-15-18-58(19-16-33)28-32-13-20-59(21-14-32)37-9-12-41(30(2)24-37)60-22-17-42(61)53-48(60)63/h7-12,23-27,31-33H,13-22,28H2,1-6H3,(H,52,62)(H,51,55,56)(H,53,61,63)/t31-/m1/s1
InChIKeySYFXWGHWKPCTIU-WJOKGBTCSA-N
MW864.07 g/mol
LogP8.02
Rot. Bonds10

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

5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 169284994) has the molecular formula C49H57N11O4 and a molecular weight of 864.07 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID169284994
Molecular FormulaC49H57N11O4
Molecular Weight864.07 g/mol
Exact Mass863.46
IUPAC Name5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2[nH]nc3ncc(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(C)c7)CC6)CC5)cn4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C49H57N11O4/c1-29-23-34(7-10-38(29)31(3)52-46(62)45-54-47(64-57-45)49(4,5)6)43-39-25-36(27-51-44(39)56-55-43)40-11-8-35(26-50-40)33-15-18-58(19-16-33)28-32-13-20-59(21-14-32)37-9-12-41(30(2)24-37)60-22-17-42(61)53-48(60)63/h7-12,23-27,31-33H,13-22,28H2,1-6H3,(H,52,62)(H,51,55,56)(H,53,61,63)/t31-/m1/s1
InChIKeySYFXWGHWKPCTIU-WJOKGBTCSA-N
XLogP8.02
TPSA178.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.07
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 169284994) is 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2[nH]nc3ncc(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(C)c7)CC6)CC5)cn4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is SYFXWGHWKPCTIU-WJOKGBTCSA-N. The full InChI is InChI=1S/C49H57N11O4/c1-29-23-34(7-10-38(29)31(3)52-46(62)45-54-47(64-57-45)49(4,5)6)43-39-25-36(27-51-44(39)56-55-43)40-11-8-35(26-50-40)33-15-18-58(19-16-33)28-32-13-20-59(21-14-32)37-9-12-41(30(2)24-37)60-22-17-42(61)53-48(60)63/h7-12,23-27,31-33H,13-22,28H2,1-6H3,(H,52,62)(H,51,55,56)(H,53,61,63)/t31-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 864.07 g/mol, XLogP of 8.02, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 169284994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).