C144H147ClFN17O6S — CID 159319375
2-[(3S)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2,3-dihydro-1H-inden-1-yl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(6-methoxy-2-pyridinyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]ethanone (PubChem CID 159319375) has the molecular formula C144H147ClFN17O6S and a molecular weight of 2298.39 g/mol. Its IUPAC name is 2-[(3S)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2,3-dihydro-1H-inden-1-yl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(6-methoxy-2-pyridinyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]ethanone.
| Compound Name | 2-[(3S)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2,3-dihydro-1H-inden-1-yl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(6-methoxy-2-pyridinyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]ethanone |
|---|---|
| PubChem CID | 159319375 |
| Molecular Formula | C144H147ClFN17O6S |
| Molecular Weight | 2298.39 g/mol |
| Exact Mass | 2296.11 |
| IUPAC Name | 2-[(3S)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2,3-dihydro-1H-inden-1-yl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(6-methoxy-2-pyridinyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]ethanone |
| SMILES | COc1cccc(CN2CCC[C@@H](CC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)C2)n1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(C5CCc6ccccc65)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc(F)c(C)cc5Cl)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc6ccccc6s5)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5ccccn5)C4)cc32)ccn1 |
| InChI | InChI=1S/C30H29N3OS.C30H31N3O.C29H29ClFN3O.C28H30N4O2.C27H28N4O/c1-20-13-24(10-11-31-20)30-27-16-22(8-9-25(27)17-32-30)28(34)14-21-5-4-12-33(18-21)19-26-15-23-6-2-3-7-29(23)35-26;1-20-15-24(12-13-31-20)30-27-17-23(8-9-25(27)18-32-30)29(34)16-21-5-4-14-33(19-21)28-11-10-22-6-2-3-7-26(22)28;1-18-10-26(30)24(14-27(18)31)17-34-9-3-4-20(16-34)12-28(35)21-5-6-23-15-33-29(25(23)13-21)22-7-8-32-19(2)11-22;1-19-13-22(10-11-29-19)28-25-15-21(8-9-23(25)16-30-28)26(33)14-20-5-4-12-32(17-20)18-24-6-3-7-27(31-24)34-2;1-19-13-22(9-11-28-19)27-25-15-21(7-8-23(25)16-30-27)26(32)14-20-5-4-12-31(17-20)18-24-6-2-3-10-29-24/h2-3,6-11,13,15-16,21H,4-5,12,14,17-19H2,1H3;2-3,6-9,12-13,15,17,21,28H,4-5,10-11,14,16,18-19H2,1H3;5-8,10-11,13-14,20H,3-4,9,12,15-17H2,1-2H3;3,6-11,13,15,20H,4-5,12,14,16-18H2,1-2H3;2-3,6-11,13,15,20H,4-5,12,14,16-18H2,1H3/t21-;21-,28?;3*20-/m00000/s1 |
| InChIKey | LDOCHZLXLXJQJL-RAHLUMJUSA-N |
| XLogP | 27.73 |
| TPSA | 262.81 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 170 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2298.39 |
| LogP ≤ 5 | 27.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |