C130H145BrN20O17 — CID 167609682
3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-bromopiperidine-2,6-dione;tert-butyl (7S)-7-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl (7S)-7-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;1-methylcyclobutane-1-carbaldehyde;3-[6-[[1-[(7S)-4-[(1-methylcyclobutyl)methyl]-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 167609682) has the molecular formula C130H145BrN20O17 and a molecular weight of 2339.62 g/mol. Its IUPAC name is 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-bromopiperidine-2,6-dione;tert-butyl (7S)-7-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl (7S)-7-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;1-methylcyclobutane-1-carbaldehyde;3-[6-[[1-[(7S)-4-[(1-methylcyclobutyl)methyl]-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
| Compound Name | 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-bromopiperidine-2,6-dione;tert-butyl (7S)-7-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl (7S)-7-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;1-methylcyclobutane-1-carbaldehyde;3-[6-[[1-[(7S)-4-[(1-methylcyclobutyl)methyl]-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione |
|---|---|
| PubChem CID | 167609682 |
| Molecular Formula | C130H145BrN20O17 |
| Molecular Weight | 2339.62 g/mol |
| Exact Mass | 2337.03 |
| IUPAC Name | 3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-bromopiperidine-2,6-dione;tert-butyl (7S)-7-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl (7S)-7-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;1-methylcyclobutane-1-carbaldehyde;3-[6-[[1-[(7S)-4-[(1-methylcyclobutyl)methyl]-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione |
| SMILES | CC(C)(C)OC(=O)N1CC[C@H](n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC12CC2.CC(C)(C)OC(=O)N1CC[C@H](n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC12CC2.CC1(C=O)CCC1.CC1(CN2CC[C@H](n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC23CC3)CCC1.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn([C@H]6CCNC7(CC7)C6)c5)ccc2c34)C(=O)N1 |
| InChI | InChI=1S/C33H37N5O3.C32H35N5O5.C27H27N5O3.C27H30N4O3.C6H10O.C5H6BrNO2/c1-32(11-3-12-32)20-36-15-10-23(17-33(36)13-14-33)37-19-21(18-34-37)16-22-6-7-26-29-24(22)4-2-5-25(29)31(41)38(26)27-8-9-28(39)35-30(27)40;1-31(2,3)42-30(41)35-14-11-21(16-32(35)12-13-32)36-18-19(17-33-36)15-20-7-8-24-27-22(20)5-4-6-23(27)29(40)37(24)25-9-10-26(38)34-28(25)39;33-23-7-6-22(25(34)30-23)32-21-5-4-17(19-2-1-3-20(24(19)21)26(32)35)12-16-14-29-31(15-16)18-8-11-28-27(13-18)9-10-27;1-26(2,3)34-25(33)30-12-9-19(14-27(30)10-11-27)31-16-17(15-28-31)13-18-7-8-22-23-20(18)5-4-6-21(23)24(32)29-22;1-6(5-7)3-2-4-6;6-3-1-2-4(8)7-5(3)9/h2,4-7,18-19,23,27H,3,8-17,20H2,1H3,(H,35,39,40);4-8,17-18,21,25H,9-16H2,1-3H3,(H,34,38,39);1-5,14-15,18,22,28H,6-13H2,(H,30,33,34);4-8,15-16,19H,9-14H2,1-3H3,(H,29,32);5H,2-4H2,1H3;3H,1-2H2,(H,7,8,9)/t23-,27?;21-,25?;18-,22?;19-;;/m0000../s1 |
| InChIKey | KWDCBPTZIDRPRD-IZGNAJEFSA-N |
| XLogP | 18.96 |
| TPSA | 437.41 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 168 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2339.62 |
| LogP ≤ 5 | 18.96 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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