C127H128ClN15O21 — CID 158267969
acetyl acetate;2-(2-aminophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid (PubChem CID 158267969) has the molecular formula C127H128ClN15O21 and a molecular weight of 2235.96 g/mol. Its IUPAC name is acetyl acetate;2-(2-aminophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid.
| Compound Name | acetyl acetate;2-(2-aminophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid |
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| PubChem CID | 158267969 |
| Molecular Formula | C127H128ClN15O21 |
| Molecular Weight | 2235.96 g/mol |
| Exact Mass | 2233.91 |
| IUPAC Name | acetyl acetate;2-(2-aminophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid |
| SMILES | CC(=O)OC(C)=O.CC(C)(C)OC(=O)Nc1ccccc1CC(=O)c1ccc2nc(N3CCCCC3)ccc2c1.COC(=O)c1ccc2[nH]c(=O)ccc2c1.COC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2nc(N3CCCCC3)ccc2c1.COC(=O)c1ccc2ncccc2c1.Nc1ccccc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1.O=C(O)c1ccc2nc(N3CCCCC3)ccc2c1 |
| InChI | InChI=1S/C27H31N3O3.C21H22N4O.C16H18N2O2.C15H16N2O2.C11H8ClNO2.2C11H9NO3.C11H9NO2.C4H6O3/c1-27(2,3)33-26(32)29-22-10-6-5-9-19(22)18-24(31)21-11-13-23-20(17-21)12-14-25(28-23)30-15-7-4-8-16-30;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;1-20-16(19)13-5-7-14-12(11-13)6-8-15(17-14)18-9-3-2-4-10-18;18-15(19)12-4-6-13-11(10-12)5-7-14(16-13)17-8-2-1-3-9-17;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(14)8-2-4-9-7(6-8)3-5-10(13)12-9;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;1-3(5)7-4(2)6/h5-6,9-14,17H,4,7-8,15-16,18H2,1-3H3,(H,29,32);1-8,13,23H,9-12,14,22H2;5-8,11H,2-4,9-10H2,1H3;4-7,10H,1-3,8-9H2,(H,18,19);2-6H,1H3;2-6H,1H3,(H,12,13);2-7H,1H3;2-7H,1H3;1-2H3 |
| InChIKey | GIRMNRKFIJQVSJ-UHFFFAOYSA-N |
| XLogP | 21.95 |
| TPSA | 472.79 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 164 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2235.96 |
| LogP ≤ 5 | 21.95 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 32 |
| 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': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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