C235H253N49O11 — CID 159959009
1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(5-cyclohexyloxy-3-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;methane;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 159959009) has the molecular formula C235H253N49O11 and a molecular weight of 3939.94 g/mol. Its IUPAC name is 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(5-cyclohexyloxy-3-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;methane;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone.
| Compound Name | 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(5-cyclohexyloxy-3-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;methane;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone |
|---|---|
| PubChem CID | 159959009 |
| Molecular Formula | C235H253N49O11 |
| Molecular Weight | 3939.94 g/mol |
| Exact Mass | 3937.07 |
| IUPAC Name | 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(5-cyclohexyloxy-3-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;methane;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone |
| SMILES | C.C.C.CC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1.CCCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn[nH]c5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCCCC5)c4)cc3c2)cn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C6CC6)CC5)c4)cc3c2)cn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(OC5CCCCC5)c4)cc3c2)cn1.Cn1cc(-c2ccc3cnc(CC(=O)c4cncc(OC5CCCCC5)c4)cc3c2)cn1 |
| InChI | InChI=1S/C27H28N6O.2C27H30N6O.2C26H26N4O2.2C25H26N6O.C25H25N5O.C24H24N6O.3CH4/c1-31-18-23(17-30-31)19-2-3-21-16-29-24(13-22(21)12-19)15-26(34)20-6-7-28-27(14-20)33-10-8-32(9-11-33)25-4-5-25;1-19(2)32-8-10-33(11-9-32)27-14-21(6-7-28-27)26(34)15-25-13-23-12-20(4-5-22(23)16-29-25)24-17-30-31(3)18-24;1-3-8-32-9-11-33(12-10-32)27-15-21(6-7-28-27)26(34)16-25-14-23-13-20(4-5-22(23)17-29-25)24-18-30-31(2)19-24;1-30-17-22(15-29-30)18-7-8-19-14-28-23(10-20(19)9-18)12-26(31)21-11-25(16-27-13-21)32-24-5-3-2-4-6-24;1-30-17-22(16-29-30)18-7-8-20-15-28-23(12-21(20)11-18)14-25(31)19-9-10-27-26(13-19)32-24-5-3-2-4-6-24;1-29-7-9-31(10-8-29)25-13-19(5-6-26-25)24(32)14-23-12-21-11-18(3-4-20(21)15-27-23)22-16-28-30(2)17-22;1-29-7-9-31(10-8-29)25-6-5-20(15-27-25)24(32)13-23-12-21-11-18(3-4-19(21)14-26-23)22-16-28-30(2)17-22;1-29-17-22(16-28-29)18-5-6-20-15-27-23(12-21(20)11-18)14-24(31)19-7-8-26-25(13-19)30-9-3-2-4-10-30;1-29-6-8-30(9-7-29)24-12-18(4-5-25-24)23(31)13-22-11-20-10-17(21-15-27-28-16-21)2-3-19(20)14-26-22;;;/h2-3,6-7,12-14,16-18,25H,4-5,8-11,15H2,1H3;4-7,12-14,16-19H,8-11,15H2,1-3H3;4-7,13-15,17-19H,3,8-12,16H2,1-2H3;7-11,13-17,24H,2-6,12H2,1H3;7-13,15-17,24H,2-6,14H2,1H3;3-6,11-13,15-17H,7-10,14H2,1-2H3;3-6,11-12,14-17H,7-10,13H2,1-2H3;5-8,11-13,15-17H,2-4,9-10,14H2,1H3;2-5,10-12,14-16H,6-9,13H2,1H3,(H,27,28);3*1H4 |
| InChIKey | ODBSSUPRKVJQEE-UHFFFAOYSA-N |
| XLogP | 38.01 |
| TPSA | 617.47 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 59 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 295 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3939.94 |
| LogP ≤ 5 | 38.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 59 |