C139H137F6N15O29 — CID 158524988
methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(2-ethoxyethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-morpholin-4-ylethylcarbamoyl)quinoline-7-carboxylate (PubChem CID 158524988) has the molecular formula C139H137F6N15O29 and a molecular weight of 2595.69 g/mol. Its IUPAC name is methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(2-ethoxyethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-morpholin-4-ylethylcarbamoyl)quinoline-7-carboxylate.
| Compound Name | methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(2-ethoxyethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-morpholin-4-ylethylcarbamoyl)quinoline-7-carboxylate |
|---|---|
| PubChem CID | 158524988 |
| Molecular Formula | C139H137F6N15O29 |
| Molecular Weight | 2595.69 g/mol |
| Exact Mass | 2593.96 |
| IUPAC Name | methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(2-ethoxyethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-morpholin-4-ylethylcarbamoyl)quinoline-7-carboxylate |
| SMILES | CCOCCNC(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12.COC(=O)c1cc(C(=O)NCCCO)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NCCN2CCOCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NN2CCOCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)C(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)CCC(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O |
| InChI | InChI=1S/C25H26FN3O5.C24H24FN3O5.C23H22FN3O5.C23H23FN2O5.C22H21FN2O5.C22H21FN2O4/c1-33-25(32)21-14-20(24(31)27-6-7-29-8-10-34-11-9-29)19-13-17(15-28-22(19)23(21)30)12-16-2-4-18(26)5-3-16;1-28(2)21(30)9-8-20(29)27-19-12-18(24(32)33-3)23(31)22-17(19)11-15(13-26-22)10-14-4-6-16(25)7-5-14;1-31-23(30)19-12-18(22(29)26-27-6-8-32-9-7-27)17-11-15(13-25-20(17)21(19)28)10-14-2-4-16(24)5-3-14;1-3-31-9-8-25-22(28)18-12-19(23(29)30-2)21(27)20-17(18)11-15(13-26-20)10-14-4-6-16(24)7-5-14;1-30-22(29)18-11-17(21(28)24-7-2-8-26)16-10-14(12-25-19(16)20(18)27)9-13-3-5-15(23)6-4-13;1-12(2)21(27)25-18-10-17(22(28)29-3)20(26)19-16(18)9-14(11-24-19)8-13-4-6-15(23)7-5-13/h2-5,13-15,30H,6-12H2,1H3,(H,27,31);4-7,11-13,31H,8-10H2,1-3H3,(H,27,29);2-5,11-13,28H,6-10H2,1H3,(H,26,29);4-7,11-13,27H,3,8-10H2,1-2H3,(H,25,28);3-6,10-12,26-27H,2,7-9H2,1H3,(H,24,28);4-7,9-12,26H,8H2,1-3H3,(H,25,27) |
| InChIKey | HMRKGERZDQAUHZ-UHFFFAOYSA-N |
| XLogP | 18.06 |
| TPSA | 605.83 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 189 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2595.69 |
| LogP ≤ 5 | 18.06 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
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