C125H154F2N18O20 — CID 162020580
6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-methylpiperidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 162020580) has the molecular formula C125H154F2N18O20 and a molecular weight of 2266.71 g/mol. Its IUPAC name is 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-methylpiperidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.
| Compound Name | 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-methylpiperidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid |
|---|---|
| PubChem CID | 162020580 |
| Molecular Formula | C125H154F2N18O20 |
| Molecular Weight | 2266.71 g/mol |
| Exact Mass | 2265.16 |
| IUPAC Name | 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-methylpiperidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid |
| SMILES | CCc1c(-c2ccc3c(c2)cc(CN2CCC(C)CC2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2CCC(F)(F)CC2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2CCC(N(C)C)CC2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2CCC(N4CCCCC4)CC2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2CCCC(N(C)C)C2)n3C)[nH]c(=O)c(C(=O)O)c1O |
| InChI | InChI=1S/C28H36N4O4.2C25H32N4O4.C24H29N3O4.C23H25F2N3O4/c1-3-22-25(29-27(34)24(26(22)33)28(35)36)18-7-8-23-19(15-18)16-21(30(23)2)17-31-13-9-20(10-14-31)32-11-5-4-6-12-32;1-5-19-22(26-24(31)21(23(19)30)25(32)33)15-6-7-20-16(12-15)13-18(28(20)4)14-29-10-8-17(9-11-29)27(2)3;1-5-19-22(26-24(31)21(23(19)30)25(32)33)15-8-9-20-16(11-15)12-18(28(20)4)14-29-10-6-7-17(13-29)27(2)3;1-4-18-21(25-23(29)20(22(18)28)24(30)31)15-5-6-19-16(11-15)12-17(26(19)3)13-27-9-7-14(2)8-10-27;1-3-16-19(26-21(30)18(20(16)29)22(31)32)13-4-5-17-14(10-13)11-15(27(17)2)12-28-8-6-23(24,25)7-9-28/h7-8,15-16,20H,3-6,9-14,17H2,1-2H3,(H,35,36)(H2,29,33,34);6-7,12-13,17H,5,8-11,14H2,1-4H3,(H,32,33)(H2,26,30,31);8-9,11-12,17H,5-7,10,13-14H2,1-4H3,(H,32,33)(H2,26,30,31);5-6,11-12,14H,4,7-10,13H2,1-3H3,(H,30,31)(H2,25,28,29);4-5,10-11H,3,6-9,12H2,1-2H3,(H,31,32)(H2,26,29,30) |
| InChIKey | YURROOWDWOFSJQ-UHFFFAOYSA-N |
| XLogP | 17.46 |
| TPSA | 502.52 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 165 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2266.71 |
| LogP ≤ 5 | 17.46 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 28 |