C126H129N19O10S4 — CID 158217088
[4-[[6-(3-aminophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;1-[4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethanone;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;3-[8-(1-methylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]benzonitrile (PubChem CID 158217088) has the molecular formula C126H129N19O10S4 and a molecular weight of 2197.81 g/mol. Its IUPAC name is [4-[[6-(3-aminophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;1-[4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethanone;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;3-[8-(1-methylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]benzonitrile.
| Compound Name | [4-[[6-(3-aminophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;1-[4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethanone;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;3-[8-(1-methylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]benzonitrile |
|---|---|
| PubChem CID | 158217088 |
| Molecular Formula | C126H129N19O10S4 |
| Molecular Weight | 2197.81 g/mol |
| Exact Mass | 2195.91 |
| IUPAC Name | [4-[[6-(3-aminophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;1-[4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethanone;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;3-[8-(1-methylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]benzonitrile |
| SMILES | CC(=O)c1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(C#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Sc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.Cc1ccc(C(=O)N2CCC(Nc3cc(-c4cccc(N)c4)cc4ccncc34)CC2)cn1.Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(C)nc4)CC3)c3cnccc3c2)c1 |
| InChI | InChI=1S/C28H28N4O.C27H27N5O.C25H27N3O3S.C24H26N4O3S.C22H21N3O2S2/c1-19-4-3-5-21(14-19)24-15-22-8-11-29-18-26(22)27(16-24)31-25-9-12-32(13-10-25)28(33)23-7-6-20(2)30-17-23;1-18-5-6-21(16-30-18)27(33)32-11-8-24(9-12-32)31-26-15-22(19-3-2-4-23(28)14-19)13-20-7-10-29-17-25(20)26;1-17(29)18-2-4-19(5-3-18)21-14-20-8-11-26-16-24(20)25(15-21)27-22-9-12-28(13-10-22)32(30,31)23-6-7-23;1-3-32(29,30)28-10-7-21(8-11-28)27-23-14-19(13-18-6-9-26-16-22(18)23)17-4-5-24(31-2)20(12-17)15-25;1-29(26,27)25-9-6-20(7-10-25)28-22-13-19(12-18-5-8-24-15-21(18)22)17-4-2-3-16(11-17)14-23/h3-8,11,14-18,25,31H,9-10,12-13H2,1-2H3;2-7,10,13-17,24,31H,8-9,11-12,28H2,1H3;2-5,8,11,14-16,22-23,27H,6-7,9-10,12-13H2,1H3;4-6,9,12-14,16,21,27H,3,7-8,10-11H2,1-2H3;2-5,8,11-13,15,20H,6-7,9-10H2,1H3 |
| InChIKey | GCUDBDBBMGPHGF-UHFFFAOYSA-N |
| XLogP | 23.31 |
| TPSA | 391.01 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 159 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2197.81 |
| LogP ≤ 5 | 23.31 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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