C155H184BrN27O21 — CID 167575840
3-bromopiperidine-2,6-dione;tert-butyl 4-azido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]triazol-1-yl]-4-methylpiperidine-1-carboxylate;6-(1-hydroxyprop-2-ynyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;methane;1-methylcyclopropane-1-carboxylic acid;6-[[1-[4-methyl-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]triazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]triazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)triazol-4-yl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 167575840) has the molecular formula C155H184BrN27O21 and a molecular weight of 2841.25 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;tert-butyl 4-azido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]triazol-1-yl]-4-methylpiperidine-1-carboxylate;6-(1-hydroxyprop-2-ynyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;methane;1-methylcyclopropane-1-carboxylic acid;6-[[1-[4-methyl-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]triazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]triazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)triazol-4-yl]methyl]-1H-benzo[cd]indol-2-one.
| Compound Name | 3-bromopiperidine-2,6-dione;tert-butyl 4-azido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]triazol-1-yl]-4-methylpiperidine-1-carboxylate;6-(1-hydroxyprop-2-ynyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;methane;1-methylcyclopropane-1-carboxylic acid;6-[[1-[4-methyl-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]triazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]triazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)triazol-4-yl]methyl]-1H-benzo[cd]indol-2-one |
|---|---|
| PubChem CID | 167575840 |
| Molecular Formula | C155H184BrN27O21 |
| Molecular Weight | 2841.25 g/mol |
| Exact Mass | 2838.33 |
| IUPAC Name | 3-bromopiperidine-2,6-dione;tert-butyl 4-azido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]triazol-1-yl]-4-methylpiperidine-1-carboxylate;6-(1-hydroxyprop-2-ynyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;methane;1-methylcyclopropane-1-carboxylic acid;6-[[1-[4-methyl-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]triazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]triazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)triazol-4-yl]methyl]-1H-benzo[cd]indol-2-one |
| SMILES | C.C.C.C.C#CC(O)c1ccc2c3c(cccc13)C(=O)N2Cc1ccc(OC)cc1.CC1(C(=O)N2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5)nn3)CC2)CC1.CC1(C(=O)N2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)nn3)CC2)CC1.CC1(C(=O)O)CC1.CC1(N=[N+]=[N-])CCN(C(=O)OC(C)(C)C)CC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)nn2)CCNCC1.COc1ccc(CN2C(=O)c3cccc4c(C(O)c5cn(C6(C)CCN(C(=O)OC(C)(C)C)CC6)nn5)ccc2c34)cc1.O=C1CCC(Br)C(=O)N1 |
| InChI | InChI=1S/C33H37N5O5.C30H32N6O4.C25H27N5O2.C22H17NO3.C20H21N5O.C11H20N4O2.C5H6BrNO2.C5H8O2.4CH4/c1-32(2,3)43-31(41)36-17-15-33(4,16-18-36)38-20-26(34-35-38)29(39)24-13-14-27-28-23(24)7-6-8-25(28)30(40)37(27)19-21-9-11-22(42-5)12-10-21;1-29(10-11-29)28(40)34-14-12-30(2,13-15-34)35-17-19(32-33-35)16-18-6-7-22-25-20(18)4-3-5-21(25)27(39)36(22)23-8-9-24(37)31-26(23)38;1-24(8-9-24)23(32)29-12-10-25(2,11-13-29)30-15-17(27-28-30)14-16-6-7-20-21-18(16)4-3-5-19(21)22(31)26-20;1-3-20(24)16-11-12-19-21-17(16)5-4-6-18(21)22(25)23(19)13-14-7-9-15(26-2)10-8-14;1-20(7-9-21-10-8-20)25-12-14(23-24-25)11-13-5-6-17-18-15(13)3-2-4-16(18)19(26)22-17;1-10(2,3)17-9(16)15-7-5-11(4,6-8-15)13-14-12;6-3-1-2-4(8)7-5(3)9;1-5(2-3-5)4(6)7;;;;/h6-14,20,29,39H,15-19H2,1-5H3;3-7,17,23H,8-16H2,1-2H3,(H,31,37,38);3-7,15H,8-14H2,1-2H3,(H,26,31);1,4-12,20,24H,13H2,2H3;2-6,12,21H,7-11H2,1H3,(H,22,26);5-8H2,1-4H3;3H,1-2H2,(H,7,8,9);2-3H2,1H3,(H,6,7);4*1H4 |
| InChIKey | GNCYWYCDNGZQEG-UHFFFAOYSA-N |
| XLogP | 25.13 |
| TPSA | 591.02 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2841.25 |
| LogP ≤ 5 | 25.13 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|