C85H102N18O12 — CID 167704432
6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (PubChem CID 167704432) has the molecular formula C85H102N18O12 and a molecular weight of 1567.86 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.
| Compound Name | 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide |
|---|---|
| PubChem CID | 167704432 |
| Molecular Formula | C85H102N18O12 |
| Molecular Weight | 1567.86 g/mol |
| Exact Mass | 1566.79 |
| IUPAC Name | 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide |
| SMILES | CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2-n2ccc(C(C)(C)O)n2)[n+]1[O-].CC1(O)CCC(n2cc3cc(NC(=O)c4cccc(C5CC5)[n+]4[O-])c(-n4ccc(C(C)(C)O)n4)cc3n2)CC1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2-n2ccc(C(C)(C)O)n2)[n+]1[O-] |
| InChI | InChI=1S/C29H34N6O4.C29H36N6O4.C27H32N6O4/c1-28(2,37)26-11-14-33(32-26)25-16-21-19(17-34(31-21)20-9-12-29(3,38)13-10-20)15-22(25)30-27(36)24-6-4-5-23(35(24)39)18-7-8-18;1-18(2)23-7-6-8-24(35(23)39)27(36)30-22-15-19-17-34(20-9-12-29(5,38)13-10-20)31-21(19)16-25(22)33-14-11-26(32-33)28(3,4)37;1-17-6-5-7-22(33(17)37)25(34)28-21-14-18-16-32(19-8-11-27(4,36)12-9-19)29-20(18)15-23(21)31-13-10-24(30-31)26(2,3)35/h4-6,11,14-18,20,37-38H,7-10,12-13H2,1-3H3,(H,30,36);6-8,11,14-18,20,37-38H,9-10,12-13H2,1-5H3,(H,30,36);5-7,10,13-16,19,35-36H,8-9,11-12H2,1-4H3,(H,28,34) |
| InChIKey | YWPRCMPQARRRNX-UHFFFAOYSA-N |
| XLogP | 11.91 |
| TPSA | 396.42 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 115 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1567.86 |
| LogP ≤ 5 | 11.91 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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