C119H126ClN17O19 — CID 159315608
2-(2-aminophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-(2-aminophenyl)acetyl]quinolin-2-yl]piperazine-1-carboxylate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate (PubChem CID 159315608) has the molecular formula C119H126ClN17O19 and a molecular weight of 2133.87 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-(2-aminophenyl)acetyl]quinolin-2-yl]piperazine-1-carboxylate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate.
| Compound Name | 2-(2-aminophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-(2-aminophenyl)acetyl]quinolin-2-yl]piperazine-1-carboxylate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate |
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| PubChem CID | 159315608 |
| Molecular Formula | C119H126ClN17O19 |
| Molecular Weight | 2133.87 g/mol |
| Exact Mass | 2131.91 |
| IUPAC Name | 2-(2-aminophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-(2-aminophenyl)acetyl]quinolin-2-yl]piperazine-1-carboxylate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate |
| SMILES | CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ccc3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.COC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.COC(=O)c1ccc2ncccc2c1.Nc1ccccc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1 |
| InChI | InChI=1S/C26H30N4O3.C21H22N4O.C20H25N3O4.C19H23N3O4.C11H8ClNO2.C11H9NO3.C11H9NO2/c1-26(2,3)33-25(32)30-14-12-29(13-15-30)24-11-9-19-16-20(8-10-22(19)28-24)23(31)17-18-6-4-5-7-21(18)27;22-18-4-2-1-3-15(18)14-20(26)17-5-7-19-16(13-17)6-8-21(24-19)25-11-9-23-10-12-25;1-20(2,3)27-19(25)23-11-9-22(10-12-23)17-8-6-14-13-15(18(24)26-4)5-7-16(14)21-17;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h4-11,16H,12-15,17,27H2,1-3H3;1-8,13,23H,9-12,14,22H2;5-8,13H,9-12H2,1-4H3;4-7,12H,8-11H2,1-3H3,(H,23,24);2-6H,1H3;2-7H,1H3;2-7H,1H3 |
| InChIKey | LDCDVVDFZWTNPY-UHFFFAOYSA-N |
| XLogP | 18.98 |
| TPSA | 446.57 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 156 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2133.87 |
| LogP ≤ 5 | 18.98 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'} |
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