C90H78Cl3N15O11S2 — CID 159377980
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide (PubChem CID 159377980) has the molecular formula C90H78Cl3N15O11S2 and a molecular weight of 1716.20 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide.
| Compound Name | N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide |
|---|---|
| PubChem CID | 159377980 |
| Molecular Formula | C90H78Cl3N15O11S2 |
| Molecular Weight | 1716.20 g/mol |
| Exact Mass | 1713.45 |
| IUPAC Name | N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(5-sulfamoyl-3-pyridinyl)pyrazine-2-carboxamide |
| SMILES | Cc1ncc(-c2ccc(OC(C)C)cc2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cncc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cncc(S(N)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |
| InChI | InChI=1S/C32H29ClN4O3.C30H26ClN5O4S.C28H23ClN6O4S/c1-19(2)40-25-15-13-22(14-16-25)27-18-34-21(4)30(36-27)31(38)35-20(3)28-17-23-9-8-12-26(33)29(23)32(39)37(28)24-10-6-5-7-11-24;1-18(26-13-21-8-7-11-24(31)27(21)30(38)36(26)23-9-5-4-6-10-23)34-29(37)28-19(2)33-16-25(35-28)22-12-20(14-32-15-22)17-41(3,39)40;1-16(24-12-18-7-6-10-22(29)25(18)28(37)35(24)20-8-4-3-5-9-20)33-27(36)26-17(2)32-15-23(34-26)19-11-21(14-31-13-19)40(30,38)39/h5-20H,1-4H3,(H,35,38);4-16,18H,17H2,1-3H3,(H,34,37);3-16H,1-2H3,(H,33,36)(H2,30,38,39)/t20-;18-;16-/m000/s1 |
| InChIKey | LKOCZOIIQFAELL-KRMFJOOXSA-N |
| XLogP | 15.47 |
| TPSA | 359.95 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 121 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1716.20 |
| LogP ≤ 5 | 15.47 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |