C99H111N16O23P — CID 160978918
2-[(E)-2-cyanoethenyl]pyridine-3-carboxylic acid;2-(2-cyanoethyl)pyridine-3-carboxylic acid;2,6-dihydroxybenzaldehyde;2-[ethoxy(methyl)phosphoryl]acetonitrile;3-[3-[(2S)-2-[(2-formyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;3-[3-[hydroxy-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]propanenitrile;methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate;methyl 2-formylpyridine-3-carboxylate;methyl 2-methylpyridine-3-carboxylate;[(2S)-piperidin-2-yl]methanol (PubChem CID 160978918) has the molecular formula C99H111N16O23P and a molecular weight of 1924.04 g/mol. Its IUPAC name is 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylic acid;2-(2-cyanoethyl)pyridine-3-carboxylic acid;2,6-dihydroxybenzaldehyde;2-[ethoxy(methyl)phosphoryl]acetonitrile;3-[3-[(2S)-2-[(2-formyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;3-[3-[hydroxy-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]propanenitrile;methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate;methyl 2-formylpyridine-3-carboxylate;methyl 2-methylpyridine-3-carboxylate;[(2S)-piperidin-2-yl]methanol.
| Compound Name | 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylic acid;2-(2-cyanoethyl)pyridine-3-carboxylic acid;2,6-dihydroxybenzaldehyde;2-[ethoxy(methyl)phosphoryl]acetonitrile;3-[3-[(2S)-2-[(2-formyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;3-[3-[hydroxy-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]propanenitrile;methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate;methyl 2-formylpyridine-3-carboxylate;methyl 2-methylpyridine-3-carboxylate;[(2S)-piperidin-2-yl]methanol |
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| PubChem CID | 160978918 |
| Molecular Formula | C99H111N16O23P |
| Molecular Weight | 1924.04 g/mol |
| Exact Mass | 1922.77 |
| IUPAC Name | 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylic acid;2-(2-cyanoethyl)pyridine-3-carboxylic acid;2,6-dihydroxybenzaldehyde;2-[ethoxy(methyl)phosphoryl]acetonitrile;3-[3-[(2S)-2-[(2-formyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;3-[3-[hydroxy-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]propanenitrile;methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate;methyl 2-formylpyridine-3-carboxylate;methyl 2-methylpyridine-3-carboxylate;[(2S)-piperidin-2-yl]methanol |
| SMILES | CCOP(C)(=O)CC#N.COC(=O)c1cccnc1/C=C/C#N.COC(=O)c1cccnc1C.COC(=O)c1cccnc1C=O.N#C/C=C/c1ncccc1C(=O)O.N#CCCc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc(O)c1C=O.N#CCCc1ncccc1C(=O)O.N#CCCc1ncccc1C(O)N1CCCC[C@H]1CO.O=Cc1c(O)cccc1O.OC[C@@H]1CCCCN1 |
| InChI | InChI=1S/C22H23N3O4.C15H21N3O2.C10H8N2O2.C9H8N2O2.C9H6N2O2.C8H7NO3.C8H9NO2.C7H6O3.C6H13NO.C5H10NO2P/c23-11-4-8-19-17(7-5-12-24-19)22(28)25-13-2-1-6-16(25)15-29-21-10-3-9-20(27)18(21)14-26;16-8-3-7-14-13(6-4-9-17-14)15(20)18-10-2-1-5-12(18)11-19;1-14-10(13)8-4-3-7-12-9(8)5-2-6-11;2*10-5-1-4-8-7(9(12)13)3-2-6-11-8;1-12-8(11)6-3-2-4-9-7(6)5-10;1-6-7(8(10)11-2)4-3-5-9-6;8-4-5-6(9)2-1-3-7(5)10;8-5-6-3-1-2-4-7-6;1-3-8-9(2,7)5-4-6/h3,5,7,9-10,12,14,16,27H,1-2,4,6,8,13,15H2;4,6,9,12,15,19-20H,1-3,5,7,10-11H2;2-5,7H,1H3;2-3,6H,1,4H2,(H,12,13);1-4,6H,(H,12,13);2-5H,1H3;3-5H,1-2H3;1-4,9-10H;6-8H,1-5H2;3,5H2,1-2H3/b;;5-2+;;4-1+;;;;;/t16-;12-,15?;;;;;;;6-;/m00......0./s1 |
| InChIKey | SZGDMBKDXHUHDK-UHDNVIPTSA-N |
| XLogP | 12.81 |
| TPSA | 630.17 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 139 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1924.04 |
| LogP ≤ 5 | 12.81 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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