C131H137ClF3N15O22 — CID 161423674
tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide (PubChem CID 161423674) has the molecular formula C131H137ClF3N15O22 and a molecular weight of 2366.07 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide.
| Compound Name | tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide |
|---|---|
| PubChem CID | 161423674 |
| Molecular Formula | C131H137ClF3N15O22 |
| Molecular Weight | 2366.07 g/mol |
| Exact Mass | 2363.97 |
| IUPAC Name | tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide |
| SMILES | CC(C)(C)OC(=O)N1CCC(C)(C(=O)Cc2cccc(Cn3ccc4ccc(C(=O)NO)cc4c3=O)c2)CC1.CCCCC(CC)Cn1ccc2ccc(C(=O)NO)cc2c1=O.Cc1cc(OCCn2ccc3ccc(C(=O)CO)cc3c2=O)cc(C(F)(F)F)c1.O=C(NO)c1ccc2c(=O)[nH]c(CNCc3ccc(Cl)cc3)nc2c1.O=C(NO)c1ccc2ccn(CC(c3ccccc3)C3CCCCC3)c(=O)c2c1.O=C(NO)c1ccc2ccn(CCCc3c[nH]c4ccccc34)c(=O)c2c1 |
| InChI | InChI=1S/C30H35N3O6.C24H26N2O3.C21H18F3NO4.C21H19N3O3.C18H24N2O3.C17H15ClN4O3/c1-29(2,3)39-28(37)32-14-11-30(4,12-15-32)25(34)17-20-6-5-7-21(16-20)19-33-13-10-22-8-9-23(26(35)31-38)18-24(22)27(33)36;27-23(25-29)20-12-11-19-13-14-26(24(28)21(19)15-20)16-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-13-8-16(21(22,23)24)11-17(9-13)29-7-6-25-5-4-14-2-3-15(19(27)12-26)10-18(14)20(25)28;25-20(23-27)15-8-7-14-9-11-24(21(26)18(14)12-15)10-3-4-16-13-22-19-6-2-1-5-17(16)19;1-3-5-6-13(4-2)12-20-10-9-14-7-8-15(17(21)19-23)11-16(14)18(20)22;18-12-4-1-10(2-5-12)8-19-9-15-20-14-7-11(16(23)22-25)3-6-13(14)17(24)21-15/h5-10,13,16,18,38H,11-12,14-15,17,19H2,1-4H3,(H,31,35);1,3-4,7-8,11-15,18,22,29H,2,5-6,9-10,16H2,(H,25,27);2-5,8-11,26H,6-7,12H2,1H3;1-2,5-9,11-13,22,27H,3-4,10H2,(H,23,25);7-11,13,23H,3-6,12H2,1-2H3,(H,19,21);1-7,19,25H,8-9H2,(H,22,23)(H,20,21,24) |
| InChIKey | VXBMOUMTOYNCHY-UHFFFAOYSA-N |
| XLogP | 20.94 |
| TPSA | 523.36 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2366.07 |
| LogP ≤ 5 | 20.94 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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