C133H122F6N14O32 — CID 157113423
methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-(formamidocarbamoyl)-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-propan-2-yloxyethylcarbamoyl)quinoline-7-carboxylate (PubChem CID 157113423) has the molecular formula C133H122F6N14O32 and a molecular weight of 2542.49 g/mol. Its IUPAC name is methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-(formamidocarbamoyl)-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-propan-2-yloxyethylcarbamoyl)quinoline-7-carboxylate.
| Compound Name | methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-(formamidocarbamoyl)-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-propan-2-yloxyethylcarbamoyl)quinoline-7-carboxylate |
|---|---|
| PubChem CID | 157113423 |
| Molecular Formula | C133H122F6N14O32 |
| Molecular Weight | 2542.49 g/mol |
| Exact Mass | 2540.83 |
| IUPAC Name | methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-(formamidocarbamoyl)-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-propan-2-yloxyethylcarbamoyl)quinoline-7-carboxylate |
| SMILES | COC(=O)c1cc(C(=O)NC(C)C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NCC(N)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NCCOC(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NNC=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)N[C@@H](C)C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.COCCC(=O)Nc1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12 |
| InChI | InChI=1S/C24H25FN2O5.2C23H21FN2O6.C22H21FN2O5.C21H18FN3O5.C20H16FN3O5/c1-14(2)32-9-8-26-23(29)19-12-20(24(30)31-3)22(28)21-18(19)11-16(13-27-21)10-15-4-6-17(25)7-5-15;2*1-12(22(29)31-2)26-21(28)17-10-18(23(30)32-3)20(27)19-16(17)9-14(11-25-19)8-13-4-6-15(24)7-5-13;1-29-8-7-19(26)25-18-11-17(22(28)30-2)21(27)20-16(18)10-14(12-24-20)9-13-3-5-15(23)6-4-13;1-30-21(29)16-8-15(20(28)25-10-17(23)26)14-7-12(9-24-18(14)19(16)27)6-11-2-4-13(22)5-3-11;1-29-20(28)16-8-15(19(27)24-23-10-25)14-7-12(9-22-17(14)18(16)26)6-11-2-4-13(21)5-3-11/h4-7,11-14,28H,8-10H2,1-3H3,(H,26,29);2*4-7,9-12,27H,8H2,1-3H3,(H,26,28);3-6,10-12,27H,7-9H2,1-2H3,(H,25,26);2-5,7-9,27H,6,10H2,1H3,(H2,23,26)(H,25,28);2-5,7-10,26H,6H2,1H3,(H,23,25)(H,24,27)/t;12-;;;;/m.0..../s1 |
| InChIKey | AHCOVZOXAAVKRD-DYWLQACDSA-N |
| XLogP | 16.06 |
| TPSA | 674.37 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 185 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2542.49 |
| LogP ≤ 5 | 16.06 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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