2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole

C80H89FN20O12 — CID 163478041

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole
SMILESO=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCC(N5CCC(CN6CCN(c7cc(-c8n[nH]c9ccc([N+](=O)[O-])cc89)ccn7)CC6)CC5)CC4)cc3C2=O)C(=O)N1.O=[N+]([O-])c1ccc2[nH]nc(-c3ccnc(N4CCN(CC5CCN(C6CCNCC6)CC5)CC4)c3)c2c1
InChIInChI=1S/C40H44N10O6.C27H36N8O2.C13H9FN2O4/c51-36-6-5-34(38(52)42-36)49-39(53)30-3-1-28(22-31(30)40(49)54)47-15-10-27(11-16-47)46-13-8-25(9-14-46)24-45-17-19-48(20-18-45)35-21-26(7-12-41-35)37-32-23-29(50(55)56)2-4-33(32)43-44-37;36-35(37)23-1-2-25-24(18-23)27(31-30-25)21-3-10-29-26(17-21)34-15-13-32(14-16-34)19-20-6-11-33(12-7-20)22-4-8-28-9-5-22;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-4,7,12,21-23,25,27,34H,5-6,8-11,13-20,24H2,(H,43,44)(H,42,51,52);1-3,10,17-18,20,22,28H,4-9,11-16,19H2,(H,30,31);1-2,5,9H,3-4H2,(H,15,17,18)
InChIKeyCCDDWCIOKVTAAG-UHFFFAOYSA-N
MW1541.72 g/mol
LogP6.78
Rot. Bonds15

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole

2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole (PubChem CID 163478041) has the molecular formula C80H89FN20O12 and a molecular weight of 1541.72 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole
PubChem CID163478041
Molecular FormulaC80H89FN20O12
Molecular Weight1541.72 g/mol
Exact Mass1540.70
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole
SMILESO=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCC(N5CCC(CN6CCN(c7cc(-c8n[nH]c9ccc([N+](=O)[O-])cc89)ccn7)CC6)CC5)CC4)cc3C2=O)C(=O)N1.O=[N+]([O-])c1ccc2[nH]nc(-c3ccnc(N4CCN(CC5CCN(C6CCNCC6)CC5)CC4)c3)c2c1
InChIInChI=1S/C40H44N10O6.C27H36N8O2.C13H9FN2O4/c51-36-6-5-34(38(52)42-36)49-39(53)30-3-1-28(22-31(30)40(49)54)47-15-10-27(11-16-47)46-13-8-25(9-14-46)24-45-17-19-48(20-18-45)35-21-26(7-12-41-35)37-32-23-29(50(55)56)2-4-33(32)43-44-37;36-35(37)23-1-2-25-24(18-23)27(31-30-25)21-3-10-29-26(17-21)34-15-13-32(14-16-34)19-20-6-11-33(12-7-20)22-4-8-28-9-5-22;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-4,7,12,21-23,25,27,34H,5-6,8-11,13-20,24H2,(H,43,44)(H,42,51,52);1-3,10,17-18,20,22,28H,4-9,11-16,19H2,(H,30,31);1-2,5,9H,3-4H2,(H,15,17,18)
InChIKeyCCDDWCIOKVTAAG-UHFFFAOYSA-N
XLogP6.78
TPSA371.23 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.72
LogP ≤ 56.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole with MolForge

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Related Compounds

5-[4-[4-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172442557
PLK4 degrader SP27
CID 170903490
5-[3-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171482727
5-[4-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172453246
5-[4-[4-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]phenyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172466076
5-[3-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172468348
5-[3-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172439463
5-[4-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172445641
5-[4-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172457060
5-[3-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172464707
5-[3-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172467851
5-[4-[4-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172468396

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole (CID 163478041) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole is O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCC(N5CCC(CN6CCN(c7cc(-c8n[nH]c9ccc([N+](=O)[O-])cc89)ccn7)CC6)CC5)CC4)cc3C2=O)C(=O)N1.O=[N+]([O-])c1ccc2[nH]nc(-c3ccnc(N4CCN(CC5CCN(C6CCNCC6)CC5)CC4)c3)c2c1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole?
The InChIKey is CCDDWCIOKVTAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N10O6.C27H36N8O2.C13H9FN2O4/c51-36-6-5-34(38(52)42-36)49-39(53)30-3-1-28(22-31(30)40(49)54)47-15-10-27(11-16-47)46-13-8-25(9-14-46)24-45-17-19-48(20-18-45)35-21-26(7-12-41-35)37-32-23-29(50(55)56)2-4-33(32)43-44-37;36-35(37)23-1-2-25-24(18-23)27(31-30-25)21-3-10-29-26(17-21)34-15-13-32(14-16-34)19-20-6-11-33(12-7-20)22-4-8-28-9-5-22;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-4,7,12,21-23,25,27,34H,5-6,8-11,13-20,24H2,(H,43,44)(H,42,51,52);1-3,10,17-18,20,22,28H,4-9,11-16,19H2,(H,30,31);1-2,5,9H,3-4H2,(H,15,17,18).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole?
2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole has a molecular weight of 1541.72 g/mol, XLogP of 6.78, 15 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione;5-nitro-3-[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazole is sourced from PubChem (CID 163478041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).