C107H113N9O15 — CID 158129256
6-(cyclohexylmethyl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[hydroxy-(1-methylpyrazol-3-yl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-(cyclohexylmethyl)-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(4-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-propyl-5H-cyclopenta[b]pyridine-4-carboxylate;6-propyl-5H-cyclopenta[b]pyridine-4-carboxylic acid (PubChem CID 158129256) has the molecular formula C107H113N9O15 and a molecular weight of 1765.13 g/mol. Its IUPAC name is 6-(cyclohexylmethyl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[hydroxy-(1-methylpyrazol-3-yl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-(cyclohexylmethyl)-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(4-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-propyl-5H-cyclopenta[b]pyridine-4-carboxylate;6-propyl-5H-cyclopenta[b]pyridine-4-carboxylic acid.
| Compound Name | 6-(cyclohexylmethyl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[hydroxy-(1-methylpyrazol-3-yl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-(cyclohexylmethyl)-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(4-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-propyl-5H-cyclopenta[b]pyridine-4-carboxylate;6-propyl-5H-cyclopenta[b]pyridine-4-carboxylic acid |
|---|---|
| PubChem CID | 158129256 |
| Molecular Formula | C107H113N9O15 |
| Molecular Weight | 1765.13 g/mol |
| Exact Mass | 1763.84 |
| IUPAC Name | 6-(cyclohexylmethyl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[hydroxy-(1-methylpyrazol-3-yl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-(cyclohexylmethyl)-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(4-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-propyl-5H-cyclopenta[b]pyridine-4-carboxylate;6-propyl-5H-cyclopenta[b]pyridine-4-carboxylic acid |
| SMILES | CCCC1=Cc2nccc(C(=O)O)c2C1.CCCC1=Cc2nccc(C(=O)OC)c2C1.COC(=O)c1ccnc2c1CC(CC1CCCCC1)=C2.COC(=O)c1ccnc2c1CC(Cc1ccc(C)cc1)=C2.Cc1ccc(CC2=Cc3nccc(C(=O)O)c3C2)cc1.Cn1ccc(C(O)C2=Cc3nccc(C(=O)O)c3C2)n1.O=C(O)c1ccnc2c1CC(CC1CCCCC1)=C2 |
| InChI | InChI=1S/C18H17NO2.C17H15NO2.C17H21NO2.C16H19NO2.C14H13N3O3.C13H15NO2.C12H13NO2/c1-12-3-5-13(6-4-12)9-14-10-16-15(18(20)21-2)7-8-19-17(16)11-14;1-11-2-4-12(5-3-11)8-13-9-15-14(17(19)20)6-7-18-16(15)10-13;1-20-17(19)14-7-8-18-16-11-13(10-15(14)16)9-12-5-3-2-4-6-12;18-16(19)13-6-7-17-15-10-12(9-14(13)15)8-11-4-2-1-3-5-11;1-17-5-3-11(16-17)13(18)8-6-10-9(14(19)20)2-4-15-12(10)7-8;1-3-4-9-7-11-10(13(15)16-2)5-6-14-12(11)8-9;1-2-3-8-6-10-9(12(14)15)4-5-13-11(10)7-8/h3-8,11H,9-10H2,1-2H3;2-7,10H,8-9H2,1H3,(H,19,20);7-8,11-12H,2-6,9-10H2,1H3;6-7,10-11H,1-5,8-9H2,(H,18,19);2-5,7,13,18H,6H2,1H3,(H,19,20);5-6,8H,3-4,7H2,1-2H3;4-5,7H,2-3,6H2,1H3,(H,14,15) |
| InChIKey | FSOLCBVJNHSYJI-UHFFFAOYSA-N |
| XLogP | 20.41 |
| TPSA | 356.38 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 131 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1765.13 |
| LogP ≤ 5 | 20.41 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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