C122H132F3N19O12S5 — CID 158590903
4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 158590903) has the molecular formula C122H132F3N19O12S5 and a molecular weight of 2273.85 g/mol. Its IUPAC name is 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile.
| Compound Name | 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile |
|---|---|
| PubChem CID | 158590903 |
| Molecular Formula | C122H132F3N19O12S5 |
| Molecular Weight | 2273.85 g/mol |
| Exact Mass | 2271.89 |
| IUPAC Name | 4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile |
| SMILES | CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(C)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)(F)F)c(C#N)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCC#N)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(OC)c3)cc3ccncc23)CC1.Cc1cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)ccc1C#N |
| InChI | InChI=1S/C25H26N4O2S.C25H28N4O2S.C24H23F3N4O2S.C24H26N4O2S.C24H29N3O4S/c1-17-12-18(2-3-20(17)15-26)21-13-19-6-9-27-16-24(19)25(14-21)28-22-7-10-29(11-8-22)32(30,31)23-4-5-23;1-2-32(30,31)29-14-10-23(11-15-29)28-25-17-22(16-21-9-13-27-18-24(21)25)20-7-5-19(6-8-20)4-3-12-26;1-2-34(32,33)31-9-6-20(7-10-31)30-23-13-18(12-17-5-8-29-15-21(17)23)16-3-4-22(24(25,26)27)19(11-16)14-28;1-3-31(29,30)28-10-7-22(8-11-28)27-24-14-21(13-19-6-9-26-16-23(19)24)18-4-5-20(15-25)17(2)12-18;1-4-32(28,29)27-11-8-20(9-12-27)26-22-14-19(13-18-7-10-25-16-21(18)22)17-5-6-23(30-2)24(15-17)31-3/h2-3,6,9,12-14,16,22-23,28H,4-5,7-8,10-11H2,1H3;5-9,13,16-18,23,28H,2-4,10-11,14-15H2,1H3;3-5,8,11-13,15,20,30H,2,6-7,9-10H2,1H3;4-6,9,12-14,16,22,27H,3,7-8,10-11H2,1-2H3;5-7,10,13-16,20,26H,4,8-9,11-12H2,1-3H3 |
| InChIKey | HUKVVARFONNKIC-UHFFFAOYSA-N |
| XLogP | 22.51 |
| TPSA | 425.12 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 161 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2273.85 |
| LogP ≤ 5 | 22.51 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 26 |