2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole

C97H122N14O23S — CID 158069235

About 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole

2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole (PubChem CID 158069235) has the molecular formula C97H122N14O23S and a molecular weight of 1884.18 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
• PubChem CID: 158069235
• Molecular Formula: C97H122N14O23S
• Molecular Weight: 1884.18 g/mol
• Exact Mass: 1882.85
• IUPAC Name: 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
• SMILES: C.C.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCOCCOCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C44H53N7O10.C30H36N2O12S.C21H25N5O.2CH4/c1-29-27-50(38-25-36(46-28-47-38)40-34-24-32(61-44(2)9-10-44)4-3-30(34)26-45-40)12-11-49(29)13-14-56-15-16-57-17-18-58-19-20-59-21-22-60-31-5-6-33-35(23-31)43(55)51(42(33)54)37-7-8-39(52)48-41(37)53;1-21-2-5-23(6-3-21)45(37,38)44-19-17-42-15-13-40-11-10-39-12-14-41-16-18-43-22-4-7-24-25(20-22)30(36)32(29(24)35)26-8-9-27(33)31-28(26)34;1-14-12-26(8-7-22-14)19-10-18(24-13-25-19)20-17-9-16(27-21(2)5-6-21)4-3-15(17)11-23-20;;/h3-6,23-25,28-29,37H,7-22,26-27H2,1-2H3,(H,48,52,53);2-7,20,26H,8-19H2,1H3,(H,31,33,34);3-4,9-10,13-14,22H,5-8,11-12H2,1-2H3;2*1H4/t29-,37?;;14-;;/m0.0../s1
• InChIKey: FLPSOURSOMEQLC-CSCWVKIISA-N
• XLogP: 7.89
• TPSA: 419.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 44
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.18
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The IUPAC name of 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole (CID 158069235) is 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The canonical SMILES for 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole is C.C.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCOCCOCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The InChIKey is FLPSOURSOMEQLC-CSCWVKIISA-N. The full InChI is InChI=1S/C44H53N7O10.C30H36N2O12S.C21H25N5O.2CH4/c1-29-27-50(38-25-36(46-28-47-38)40-34-24-32(61-44(2)9-10-44)4-3-30(34)26-45-40)12-11-49(29)13-14-56-15-16-57-17-18-58-19-20-59-21-22-60-31-5-6-33-35(23-31)43(55)51(42(33)54)37-7-8-39(52)48-41(37)53;1-21-2-5-23(6-3-21)45(37,38)44-19-17-42-15-13-40-11-10-39-12-14-41-16-18-43-22-4-7-24-25(20-22)30(36)32(29(24)35)26-8-9-27(33)31-28(26)34;1-14-12-26(8-7-22-14)19-10-18(24-13-25-19)20-17-9-16(27-21(2)5-6-21)4-3-15(17)11-23-20;;/h3-6,23-25,28-29,37H,7-22,26-27H2,1-2H3,(H,48,52,53);2-7,20,26H,8-19H2,1H3,(H,31,33,34);3-4,9-10,13-14,22H,5-8,11-12H2,1-2H3;2*1H4/t29-,37?;;14-;;/m0.0../s1.

What are the key properties of 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole has a molecular weight of 1884.18 g/mol, XLogP of 7.89, 44 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 158069235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).