C202H225BrClN31O16 — CID 167564615
3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[2-oxo-6-[[1-[1-[(3S)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;3-[2-oxo-6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;spiro[3.3]heptan-3-one;6-[[1-[1-[(3S)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[1-(1-spiro[3.3]heptan-3-ylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride (PubChem CID 167564615) has the molecular formula C202H225BrClN31O16 and a molecular weight of 3458.58 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[2-oxo-6-[[1-[1-[(3S)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;3-[2-oxo-6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;spiro[3.3]heptan-3-one;6-[[1-[1-[(3S)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[1-(1-spiro[3.3]heptan-3-ylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride.
| Compound Name | 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[2-oxo-6-[[1-[1-[(3S)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;3-[2-oxo-6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;spiro[3.3]heptan-3-one;6-[[1-[1-[(3S)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[1-(1-spiro[3.3]heptan-3-ylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride |
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| PubChem CID | 167564615 |
| Molecular Formula | C202H225BrClN31O16 |
| Molecular Weight | 3458.58 g/mol |
| Exact Mass | 3454.66 |
| IUPAC Name | 3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[2-oxo-6-[[1-[1-[(3S)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;3-[2-oxo-6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;spiro[3.3]heptan-3-one;6-[[1-[1-[(3S)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[1-(1-spiro[3.3]heptan-3-ylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride |
| SMILES | CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.Cl.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN([C@@H]7CCC78CCC8)CC6)c5)ccc2c34)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN([C@H]7CCC78CCC8)CC6)c5)ccc2c34)C(=O)N1.O=C1CCC12CCC2.O=C1Nc2ccc(Cc3cnn(C4CCN(C5CCC56CCC6)CC4)c3)c3cccc1c23.O=C1Nc2ccc(Cc3cnn(C4CCN([C@@H]5CCC56CCC6)CC4)c3)c3cccc1c23.O=C1Nc2ccc(Cc3cnn(C4CCN([C@H]5CCC56CCC6)CC4)c3)c3cccc1c23.O=C1Nc2ccc(Cc3cnn(C4CCNCC4)c3)c3cccc1c23 |
| InChI | InChI=1S/2C32H35N5O3.3C27H30N4O.C25H28N4O3.C20H20N4O.C7H10O.C5H6BrNO2.ClH/c2*38-28-8-7-26(30(39)34-28)37-25-6-5-21(23-3-1-4-24(29(23)25)31(37)40)17-20-18-33-36(19-20)22-10-15-35(16-11-22)27-9-14-32(27)12-2-13-32;3*32-26-22-4-1-3-21-19(5-6-23(29-26)25(21)22)15-18-16-28-31(17-18)20-8-13-30(14-9-20)24-7-12-27(24)10-2-11-27;1-25(2,3)32-24(31)28-11-9-18(10-12-28)29-15-16(14-26-29)13-17-7-8-21-22-19(17)5-4-6-20(22)23(30)27-21;25-20-17-3-1-2-16-14(4-5-18(23-20)19(16)17)10-13-11-22-24(12-13)15-6-8-21-9-7-15;8-6-2-5-7(6)3-1-4-7;6-3-1-2-4(8)7-5(3)9;/h2*1,3-6,18-19,22,26-27H,2,7-17H2,(H,34,38,39);3*1,3-6,16-17,20,24H,2,7-15H2,(H,29,32);4-8,14-15,18H,9-13H2,1-3H3,(H,27,30);1-5,11-12,15,21H,6-10H2,(H,23,25);1-5H2;3H,1-2H2,(H,7,8,9);1H/t2*26?,27-;2*24-;;;;;;/m1010....../s1 |
| InChIKey | VPRXYPPFBKICHQ-XZTLVYEPSA-N |
| XLogP | 34.22 |
| TPSA | 524.21 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 251 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3458.58 |
| LogP ≤ 5 | 34.22 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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