C184H221BrCl4F9N15O36 — CID 159101948
4-chloro-6-methoxyquinolin-7-ol;cyclopentyl (2S)-2-amino-4-(4-chloro-6-methoxyquinolin-7-yl)oxybutanoate;cyclopentyl (2S)-2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]quinolin-7-yl]oxybutanoate;cyclopentyl (2R)-2-(benzylamino)-4-(4-chloro-6-methoxyquinolin-7-yl)oxybutanoate;cyclopentyl (2R)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2R)-4-(4-chloro-6-methoxyquinolin-7-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]quinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;N-(4-hydroxyphenyl)-4-(trifluoromethyl)benzamide;methane (PubChem CID 159101948) has the molecular formula C184H221BrCl4F9N15O36 and a molecular weight of 3611.56 g/mol. Its IUPAC name is 4-chloro-6-methoxyquinolin-7-ol;cyclopentyl (2S)-2-amino-4-(4-chloro-6-methoxyquinolin-7-yl)oxybutanoate;cyclopentyl (2S)-2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]quinolin-7-yl]oxybutanoate;cyclopentyl (2R)-2-(benzylamino)-4-(4-chloro-6-methoxyquinolin-7-yl)oxybutanoate;cyclopentyl (2R)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2R)-4-(4-chloro-6-methoxyquinolin-7-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]quinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;N-(4-hydroxyphenyl)-4-(trifluoromethyl)benzamide;methane.
| Compound Name | 4-chloro-6-methoxyquinolin-7-ol;cyclopentyl (2S)-2-amino-4-(4-chloro-6-methoxyquinolin-7-yl)oxybutanoate;cyclopentyl (2S)-2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]quinolin-7-yl]oxybutanoate;cyclopentyl (2R)-2-(benzylamino)-4-(4-chloro-6-methoxyquinolin-7-yl)oxybutanoate;cyclopentyl (2R)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2R)-4-(4-chloro-6-methoxyquinolin-7-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]quinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;N-(4-hydroxyphenyl)-4-(trifluoromethyl)benzamide;methane |
|---|---|
| PubChem CID | 159101948 |
| Molecular Formula | C184H221BrCl4F9N15O36 |
| Molecular Weight | 3611.56 g/mol |
| Exact Mass | 3606.37 |
| IUPAC Name | 4-chloro-6-methoxyquinolin-7-ol;cyclopentyl (2S)-2-amino-4-(4-chloro-6-methoxyquinolin-7-yl)oxybutanoate;cyclopentyl (2S)-2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]quinolin-7-yl]oxybutanoate;cyclopentyl (2R)-2-(benzylamino)-4-(4-chloro-6-methoxyquinolin-7-yl)oxybutanoate;cyclopentyl (2R)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2R)-4-(4-chloro-6-methoxyquinolin-7-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]quinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;N-(4-hydroxyphenyl)-4-(trifluoromethyl)benzamide;methane |
| SMILES | C.C.C.C.C.C.CC(C)(C)OC(=O)N[C@H](CCBr)C(=O)OC1CCCC1.COc1cc2c(Cl)ccnc2cc1O.COc1cc2c(Cl)ccnc2cc1OCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1.COc1cc2c(Cl)ccnc2cc1OCC[C@@H](NCc1ccccc1)C(=O)OC1CCCC1.COc1cc2c(Cl)ccnc2cc1OCC[C@H](N)C(=O)OC1CCCC1.COc1cc2c(Oc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccnc2cc1OCC[C@H](N)C(=O)OC1CCCC1.COc1cc2c(Oc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1.O=C(Nc1ccc(O)cc1)c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C38H40F3N3O8.C33H32F3N3O6.C26H29ClN2O4.C24H31ClN2O6.C19H23ClN2O4.C14H24BrNO4.C14H10F3NO2.C10H8ClNO2.6CH4/c1-37(2,3)52-36(47)44-29(35(46)51-26-7-5-6-8-26)18-20-49-33-22-30-28(21-32(33)48-4)31(17-19-42-30)50-27-15-13-25(14-16-27)43-34(45)23-9-11-24(12-10-23)38(39,40)41;1-42-29-18-25-27(19-30(29)43-17-15-26(37)32(41)45-23-4-2-3-5-23)38-16-14-28(25)44-24-12-10-22(11-13-24)39-31(40)20-6-8-21(9-7-20)33(34,35)36;1-31-24-15-20-21(27)11-13-28-23(20)16-25(24)32-14-12-22(26(30)33-19-9-5-6-10-19)29-17-18-7-3-2-4-8-18;1-24(2,3)33-23(29)27-18(22(28)32-15-7-5-6-8-15)10-12-31-21-14-19-16(13-20(21)30-4)17(25)9-11-26-19;1-24-17-10-13-14(20)6-8-22-16(13)11-18(17)25-9-7-15(21)19(23)26-12-4-2-3-5-12;1-14(2,3)20-13(18)16-11(8-9-15)12(17)19-10-6-4-5-7-10;15-14(16,17)10-3-1-9(2-4-10)13(20)18-11-5-7-12(19)8-6-11;1-14-10-4-6-7(11)2-3-12-8(6)5-9(10)13;;;;;;/h9-17,19,21-22,26,29H,5-8,18,20H2,1-4H3,(H,43,45)(H,44,47);6-14,16,18-19,23,26H,2-5,15,17,37H2,1H3,(H,39,40);2-4,7-8,11,13,15-16,19,22,29H,5-6,9-10,12,14,17H2,1H3;9,11,13-15,18H,5-8,10,12H2,1-4H3,(H,27,29);6,8,10-12,15H,2-5,7,9,21H2,1H3;10-11H,4-9H2,1-3H3,(H,16,18);1-8,19H,(H,18,20);2-5,13H,1H3;6*1H4/t29-;26-;22-;18-;15-;11-;;;;;;;;/m001101......../s1 |
| InChIKey | KDJZHFPFINAJMN-NREYYPPYSA-N |
| XLogP | 42.41 |
| TPSA | 661.95 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 249 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3611.56 |
| LogP ≤ 5 | 42.41 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
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