C209H223BrClN33O25 — CID 167651560
6-(azidomethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[1-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate;6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;6-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]triazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;1-[(4-methoxyphenyl)methyl]-6-[(4-piperidin-4-yltriazol-1-yl)methyl]benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid (PubChem CID 167651560) has the molecular formula C209H223BrClN33O25 and a molecular weight of 3712.65 g/mol. Its IUPAC name is 6-(azidomethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[1-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate;6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;6-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]triazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;1-[(4-methoxyphenyl)methyl]-6-[(4-piperidin-4-yltriazol-1-yl)methyl]benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid.
| Compound Name | 6-(azidomethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[1-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate;6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;6-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]triazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;1-[(4-methoxyphenyl)methyl]-6-[(4-piperidin-4-yltriazol-1-yl)methyl]benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid |
|---|---|
| PubChem CID | 167651560 |
| Molecular Formula | C209H223BrClN33O25 |
| Molecular Weight | 3712.65 g/mol |
| Exact Mass | 3708.61 |
| IUPAC Name | 6-(azidomethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-ethynylpiperidine-1-carboxylate;tert-butyl 4-[1-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate;6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;6-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]triazol-1-yl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;1-[(4-methoxyphenyl)methyl]-6-[(4-piperidin-4-yltriazol-1-yl)methyl]benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid |
| SMILES | C#CC1CCN(C(=O)OC(C)(C)C)CC1.CC1(C(=O)N2CCC(c3cn(Cc4ccc5c6c(cccc46)C(=O)N5)nn3)CC2)CCC1.CC1(C(=O)N2CCC(c3cn(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)nn3)CC2)CCC1.CC1(C(=O)O)CCC1.COc1ccc(CN2C(=O)c3cccc4c(CCl)ccc2c34)cc1.COc1ccc(CN2C(=O)c3cccc4c(CN=[N+]=[N-])ccc2c34)cc1.COc1ccc(CN2C(=O)c3cccc4c(Cn5cc(C6CCN(C(=O)C(C)(C)C)CC6)nn5)ccc2c34)cc1.COc1ccc(CN2C(=O)c3cccc4c(Cn5cc(C6CCN(C(=O)OC(C)(C)C)CC6)nn5)ccc2c34)cc1.COc1ccc(CN2C(=O)c3cccc4c(Cn5cc(C6CCNCC6)nn5)ccc2c34)cc1.O=C1CCC(Br)C(=O)N1 |
| InChI | InChI=1S/C32H35N5O4.C32H35N5O3.C30H32N6O4.C27H27N5O2.C25H27N5O2.C20H16ClNO2.C20H16N4O2.C12H19NO2.C6H10O2.C5H6BrNO2/c1-32(2,3)41-31(39)35-16-14-22(15-17-35)27-20-36(34-33-27)19-23-10-13-28-29-25(23)6-5-7-26(29)30(38)37(28)18-21-8-11-24(40-4)12-9-21;1-32(2,3)31(39)35-16-14-22(15-17-35)27-20-36(34-33-27)19-23-10-13-28-29-25(23)6-5-7-26(29)30(38)37(28)18-21-8-11-24(40-4)12-9-21;1-30(12-3-13-30)29(40)34-14-10-18(11-15-34)22-17-35(33-32-22)16-19-6-7-23-26-20(19)4-2-5-21(26)28(39)36(23)24-8-9-25(37)31-27(24)38;1-34-21-8-5-18(6-9-21)15-32-25-10-7-20(22-3-2-4-23(26(22)25)27(32)33)16-31-17-24(29-30-31)19-11-13-28-14-12-19;1-25(10-3-11-25)24(32)29-12-8-16(9-13-29)21-15-30(28-27-21)14-17-6-7-20-22-18(17)4-2-5-19(22)23(31)26-20;1-24-15-8-5-13(6-9-15)12-22-18-10-7-14(11-21)16-3-2-4-17(19(16)18)20(22)23;1-26-15-8-5-13(6-9-15)12-24-18-10-7-14(11-22-23-21)16-3-2-4-17(19(16)18)20(24)25;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4;1-6(5(7)8)3-2-4-6;6-3-1-2-4(8)7-5(3)9/h5-13,20,22H,14-19H2,1-4H3;5-13,20,22H,14-19H2,1-4H3;2,4-7,17-18,24H,3,8-16H2,1H3,(H,31,37,38);2-10,17,19,28H,11-16H2,1H3;2,4-7,15-16H,3,8-14H2,1H3,(H,26,31);2-10H,11-12H2,1H3;2-10H,11-12H2,1H3;1,10H,6-9H2,2-4H3;2-4H2,1H3,(H,7,8);3H,1-2H2,(H,7,8,9) |
| InChIKey | QQOLBFULAQPNKR-UHFFFAOYSA-N |
| XLogP | 35.64 |
| TPSA | 661.10 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 269 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3712.65 |
| LogP ≤ 5 | 35.64 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 41 |
| 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'} |
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