C111H129FN12O22 — CID 159937717
6-[4-(dimethylamino)-2-fluorophenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(dimethylamino)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-(2-methoxy-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-(2-methyl-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-(2-methyl-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 159937717) has the molecular formula C111H129FN12O22 and a molecular weight of 2002.31 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-2-fluorophenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(dimethylamino)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-(2-methoxy-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-(2-methyl-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-(2-methyl-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid.
| Compound Name | 6-[4-(dimethylamino)-2-fluorophenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(dimethylamino)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-(2-methoxy-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-(2-methyl-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-(2-methyl-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid |
|---|---|
| PubChem CID | 159937717 |
| Molecular Formula | C111H129FN12O22 |
| Molecular Weight | 2002.31 g/mol |
| Exact Mass | 2000.93 |
| IUPAC Name | 6-[4-(dimethylamino)-2-fluorophenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(dimethylamino)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-(2-methoxy-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-(2-methyl-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-(2-methyl-4-piperidin-1-ylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid |
| SMILES | CCc1c(-c2ccc(N3CCCCC3)cc2C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc(N3CCCCC3)cc2OC)[nH]c(=O)c(C(=O)O)c1O.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N(C)C)cc1F.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCCC2)cc1OC.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCCCC2)cc1C.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccccc1N(C)C |
| InChI | InChI=1S/C20H24N2O5.C20H24N2O4.C20H24N2O3.C19H22N2O4.C16H17FN2O3.C16H18N2O3/c1-3-13-17(21-19(24)16(18(13)23)20(25)26)14-8-7-12(11-15(14)27-2)22-9-5-4-6-10-22;1-3-14-17(21-19(24)16(18(14)23)20(25)26)15-8-7-13(11-12(15)2)22-9-5-4-6-10-22;1-3-14-12-17(20(24)25)19(23)21-18(14)16-8-7-15(11-13(16)2)22-9-5-4-6-10-22;1-3-12-10-15(19(23)24)18(22)20-17(12)14-7-6-13(11-16(14)25-2)21-8-4-5-9-21;1-4-9-7-12(16(21)22)15(20)18-14(9)11-6-5-10(19(2)3)8-13(11)17;1-4-10-9-12(16(20)21)15(19)17-14(10)11-7-5-6-8-13(11)18(2)3/h7-8,11H,3-6,9-10H2,1-2H3,(H,25,26)(H2,21,23,24);7-8,11H,3-6,9-10H2,1-2H3,(H,25,26)(H2,21,23,24);7-8,11-12H,3-6,9-10H2,1-2H3,(H,21,23)(H,24,25);6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,22)(H,23,24);5-8H,4H2,1-3H3,(H,18,20)(H,21,22);5-9H,4H2,1-3H3,(H,17,19)(H,20,21) |
| InChIKey | OALVIINTGIQDSI-UHFFFAOYSA-N |
| XLogP | 17.70 |
| TPSA | 499.32 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2002.31 |
| LogP ≤ 5 | 17.70 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 22 |