C154H170N28O23 — CID 167593311
6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyridin-2-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;6-cyclopropyl-N-[2-(3-hydroxy-3-methylbutyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(3-hydroxy-3-methylbutyl)-6-methoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 167593311) has the molecular formula C154H170N28O23 and a molecular weight of 2781.23 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyridin-2-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;6-cyclopropyl-N-[2-(3-hydroxy-3-methylbutyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(3-hydroxy-3-methylbutyl)-6-methoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide.
| Compound Name | 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyridin-2-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;6-cyclopropyl-N-[2-(3-hydroxy-3-methylbutyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(3-hydroxy-3-methylbutyl)-6-methoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide |
|---|---|
| PubChem CID | 167593311 |
| Molecular Formula | C154H170N28O23 |
| Molecular Weight | 2781.23 g/mol |
| Exact Mass | 2779.30 |
| IUPAC Name | 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-(1,3-oxazol-2-yl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyridin-2-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;6-cyclopropyl-N-[2-(3-hydroxy-3-methylbutyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(3-hydroxy-3-methylbutyl)-6-methoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide |
| SMILES | CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(O)(C5CC5)CC4)nc3cc2-c2ccccn2)[n+]1[O-].CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(O)(C5CC5)CC4)nc3cc2-c2ncco2)[n+]1[O-].COc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C)[n+]1[O-].COc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C2CC2)[n+]1[O-].Cc1cccc(C(=O)Nc2cc3cn(C4CCC(O)(C5CC5)CC4)nc3cc2-c2ncco2)[n+]1[O-].O=C(Nc1cc2cn(C3CCC(O)(C4CC4)CC3)nc2cc1-c1ncco1)c1cccc(C2CC2)[n+]1[O-] |
| InChI | InChI=1S/C30H33N5O3.C28H29N5O4.C28H31N5O4.C26H27N5O4.C22H26N4O4.C20H24N4O4/c1-19(2)27-7-5-8-28(35(27)38)29(36)32-26-16-20-18-34(22-11-13-30(37,14-12-22)21-9-10-21)33-25(20)17-23(26)24-6-3-4-15-31-24;34-26(25-3-1-2-24(33(25)36)17-4-5-17)30-23-14-18-16-32(20-8-10-28(35,11-9-20)19-6-7-19)31-22(18)15-21(23)27-29-12-13-37-27;1-17(2)24-4-3-5-25(33(24)36)26(34)30-23-14-18-16-32(20-8-10-28(35,11-9-20)19-6-7-19)31-22(18)15-21(23)27-29-12-13-37-27;1-16-3-2-4-23(31(16)34)24(32)28-22-13-17-15-30(19-7-9-26(33,10-8-19)18-5-6-18)29-21(17)14-20(22)25-27-11-12-35-25;1-22(2,28)9-10-25-13-15-11-17(20(30-3)12-16(15)24-25)23-21(27)19-6-4-5-18(26(19)29)14-7-8-14;1-13-6-5-7-17(24(13)27)19(25)21-16-10-14-12-23(9-8-20(2,3)26)22-15(14)11-18(16)28-4/h3-8,15-19,21-22,37H,9-14H2,1-2H3,(H,32,36);1-3,12-17,19-20,35H,4-11H2,(H,30,34);3-5,12-17,19-20,35H,6-11H2,1-2H3,(H,30,34);2-4,11-15,18-19,33H,5-10H2,1H3,(H,28,32);4-6,11-14,28H,7-10H2,1-3H3,(H,23,27);5-7,10-12,26H,8-9H2,1-4H3,(H,21,25) |
| InChIKey | IRYDYJLAHRCYPE-UHFFFAOYSA-N |
| XLogP | 24.54 |
| TPSA | 673.98 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 205 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2781.23 |
| LogP ≤ 5 | 24.54 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|