C114H118N18O10S5 — CID 161487260
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-thiophen-3-ylisoquinolin-8-amine;6-(3-methylphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;2-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-pyridin-4-ylisoquinolin-8-amine (PubChem CID 161487260) has the molecular formula C114H118N18O10S5 and a molecular weight of 2060.65 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-thiophen-3-ylisoquinolin-8-amine;6-(3-methylphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;2-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-pyridin-4-ylisoquinolin-8-amine.
| Compound Name | N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-thiophen-3-ylisoquinolin-8-amine;6-(3-methylphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;2-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-pyridin-4-ylisoquinolin-8-amine |
|---|---|
| PubChem CID | 161487260 |
| Molecular Formula | C114H118N18O10S5 |
| Molecular Weight | 2060.65 g/mol |
| Exact Mass | 2058.79 |
| IUPAC Name | N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-thiophen-3-ylisoquinolin-8-amine;6-(3-methylphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;2-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-pyridin-4-ylisoquinolin-8-amine |
| SMILES | CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CC#N)cc3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccncc3)cc3ccncc23)CC1.Cc1ccc(C(=O)N2CCC(Oc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cn1.Cc1cccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.O=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccsc3)cc3ccncc23)CC1 |
| InChI | InChI=1S/C28H24N4O2.C23H24N4O2S.C22H25N3O2S.C21H23N3O2S2.C20H22N4O2S/c1-19-5-6-23(17-31-19)28(33)32-11-8-25(9-12-32)34-27-15-24(14-22-7-10-30-18-26(22)27)21-4-2-3-20(13-21)16-29;1-30(28,29)27-12-8-21(9-13-27)26-23-15-20(14-19-7-11-25-16-22(19)23)18-4-2-17(3-5-18)6-10-24;1-16-4-3-5-17(12-16)19-13-18-6-9-23-15-21(18)22(14-19)24-20-7-10-25(11-8-20)28(2,26)27;25-28(26,19-1-2-19)24-8-4-18(5-9-24)23-21-12-17(16-6-10-27-14-16)11-15-3-7-22-13-20(15)21;1-27(25,26)24-10-5-18(6-11-24)23-20-13-17(15-2-7-21-8-3-15)12-16-4-9-22-14-19(16)20/h2-7,10,13-15,17-18,25H,8-9,11-12H2,1H3;2-5,7,11,14-16,21,26H,6,8-9,12-13H2,1H3;3-6,9,12-15,20,24H,7-8,10-11H2,1-2H3;3,6-7,10-14,18-19,23H,1-2,4-5,8-9H2;2-4,7-9,12-14,18,23H,5-6,10-11H2,1H3 |
| InChIKey | WFDDKAMBUXQCIO-UHFFFAOYSA-N |
| XLogP | 20.47 |
| TPSA | 364.99 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 147 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2060.65 |
| LogP ≤ 5 | 20.47 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 24 |