C118H138Br2N24O18 — CID 167673541
bis(3-bromopiperidine-2,6-dione);tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;3-[6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;molecular hydrogen (PubChem CID 167673541) has the molecular formula C118H138Br2N24O18 and a molecular weight of 2340.36 g/mol. Its IUPAC name is bis(3-bromopiperidine-2,6-dione);tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;3-[6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;molecular hydrogen.
| Compound Name | bis(3-bromopiperidine-2,6-dione);tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;3-[6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;molecular hydrogen |
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| PubChem CID | 167673541 |
| Molecular Formula | C118H138Br2N24O18 |
| Molecular Weight | 2340.36 g/mol |
| Exact Mass | 2336.90 |
| IUPAC Name | bis(3-bromopiperidine-2,6-dione);tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;3-[6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;molecular hydrogen |
| SMILES | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC1(C(=O)N2CCC(n3cc(Nc4ccc5c6c(cccc46)C(=O)N5)cn3)CC2)CCC1.CC1(C(=O)N2CCC(n3cc(Nc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCC1.O=C1CCC(Br)C(=O)N1.O=C1CCC(Br)C(=O)N1.[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C30H32N6O4.C29H32N6O5.C25H27N5O2.C24H27N5O3.2C5H6BrNO2.4H2/c1-30(12-3-13-30)29(40)34-14-10-19(11-15-34)35-17-18(16-31-35)32-22-6-7-23-26-20(22)4-2-5-21(26)28(39)36(23)24-8-9-25(37)33-27(24)38;1-29(2,3)40-28(39)33-13-11-18(12-14-33)34-16-17(15-30-34)31-21-7-8-22-25-19(21)5-4-6-20(25)27(38)35(22)23-9-10-24(36)32-26(23)37;1-25(10-3-11-25)24(32)29-12-8-17(9-13-29)30-15-16(14-26-30)27-20-6-7-21-22-18(20)4-2-5-19(22)23(31)28-21;1-24(2,3)32-23(31)28-11-9-16(10-12-28)29-14-15(13-25-29)26-19-7-8-20-21-17(19)5-4-6-18(21)22(30)27-20;2*6-3-1-2-4(8)7-5(3)9;;;;/h2,4-7,16-17,19,24,32H,3,8-15H2,1H3,(H,33,37,38);4-8,15-16,18,23,31H,9-14H2,1-3H3,(H,32,36,37);2,4-7,14-15,17,27H,3,8-13H2,1H3,(H,28,31);4-8,13-14,16,26H,9-12H2,1-3H3,(H,27,30);2*3H,1-2H2,(H,7,8,9);4*1H |
| InChIKey | UMDUQPHWCGFAAB-UHFFFAOYSA-N |
| XLogP | 18.99 |
| TPSA | 502.60 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2340.36 |
| LogP ≤ 5 | 18.99 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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