C121H142N24O10S5 — CID 161001267
6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-ethyl-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 161001267) has the molecular formula C121H142N24O10S5 and a molecular weight of 2252.96 g/mol. Its IUPAC name is 6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-ethyl-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
| Compound Name | 6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-ethyl-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine |
|---|---|
| PubChem CID | 161001267 |
| Molecular Formula | C121H142N24O10S5 |
| Molecular Weight | 2252.96 g/mol |
| Exact Mass | 2250.99 |
| IUPAC Name | 6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-ethyl-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine |
| SMILES | CCc1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)ccn1.CCn1ncc2cc(-c3cc(NC4CCN(S(=O)(=O)CC)CC4)c4cnccc4c3)ccc21.CCn1ncc2cc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)ccc21.Cc1nn(C)c2ccc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)cc12.[H]/N=C(\C)c1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c3cnccc3c2)ccc1NC |
| InChI | InChI=1S/C25H29N5O2S.C25H31N5O2S.2C24H27N5O2S.C23H28N4O2S/c1-3-30-25-6-5-18(13-21(25)16-27-30)20-14-19-7-10-26-17-23(19)24(15-20)28-22-8-11-29(12-9-22)33(31,32)4-2;1-4-33(31,32)30-11-8-21(9-12-30)29-25-15-20(13-19-7-10-28-16-23(19)25)18-5-6-24(27-3)22(14-18)17(2)26;1-16-21-13-17(4-5-24(21)28(2)27-16)19-12-18-6-9-25-15-22(18)23(14-19)26-20-7-10-29(11-8-20)32(3,30)31;1-3-29-24-5-4-17(12-20(24)15-26-29)19-13-18-6-9-25-16-22(18)23(14-19)27-21-7-10-28(11-8-21)32(2,30)31;1-3-20-14-17(6-10-25-20)19-13-18-5-9-24-16-22(18)23(15-19)26-21-7-11-27(12-8-21)30(28,29)4-2/h5-7,10,13-17,22,28H,3-4,8-9,11-12H2,1-2H3;5-7,10,13-16,21,26-27,29H,4,8-9,11-12H2,1-3H3;4-6,9,12-15,20,26H,7-8,10-11H2,1-3H3;4-6,9,12-16,21,27H,3,7-8,10-11H2,1-2H3;5-6,9-10,13-16,21,26H,3-4,7-8,11-12H2,1-2H3/b;26-17+;;; |
| InChIKey | TVXIEDDKIJZABJ-QBDZJGEPSA-N |
| XLogP | 21.18 |
| TPSA | 413.73 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 160 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2252.96 |
| LogP ≤ 5 | 21.18 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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