C149H177N27O21 — CID 167703390
6-cyclopropyl-N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (PubChem CID 167703390) has the molecular formula C149H177N27O21 and a molecular weight of 2682.22 g/mol. Its IUPAC name is 6-cyclopropyl-N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.
| Compound Name | 6-cyclopropyl-N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide |
|---|---|
| PubChem CID | 167703390 |
| Molecular Formula | C149H177N27O21 |
| Molecular Weight | 2682.22 g/mol |
| Exact Mass | 2680.36 |
| IUPAC Name | 6-cyclopropyl-N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-cyclopropyloxy-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide;N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide |
| SMILES | CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(O)CC4)nc3cc2N2CCCC2)[n+]1[O-].CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(O)CC4)nc3cc2OC2CC2)[n+]1[O-].Cc1cccc(C(=O)Nc2cc3cn(C4CCC(O)CC4)nc3cc2N2CCCC2)[n+]1[O-].Cc1cccc(C(=O)Nc2cc3cn(C4CCC(O)CC4)nc3cc2OC2CC2)[n+]1[O-].O=C(Nc1cc2cn(C3CCC(O)CC3)nc2cc1N1CCCC1)c1cccc(C2CC2)[n+]1[O-].O=C(Nc1cc2cn(C3CCC(O)CC3)nc2cc1OC1CC1)c1cccc(C2CC2)[n+]1[O-] |
| InChI | InChI=1S/C26H31N5O3.C26H33N5O3.C25H28N4O4.C25H30N4O4.C24H29N5O3.C23H26N4O4/c32-20-10-8-19(9-11-20)30-16-18-14-22(25(15-21(18)28-30)29-12-1-2-13-29)27-26(33)24-5-3-4-23(31(24)34)17-6-7-17;1-17(2)23-6-5-7-24(31(23)34)26(33)27-22-14-18-16-30(19-8-10-20(32)11-9-19)28-21(18)15-25(22)29-12-3-4-13-29;30-18-8-6-17(7-9-18)28-14-16-12-21(24(13-20(16)27-28)33-19-10-11-19)26-25(31)23-3-1-2-22(29(23)32)15-4-5-15;1-15(2)22-4-3-5-23(29(22)32)25(31)26-21-12-16-14-28(17-6-8-18(30)9-7-17)27-20(16)13-24(21)33-19-10-11-19;1-16-5-4-6-22(29(16)32)24(31)25-21-13-17-15-28(18-7-9-19(30)10-8-18)26-20(17)14-23(21)27-11-2-3-12-27;1-14-3-2-4-21(27(14)30)23(29)24-20-11-15-13-26(16-5-7-17(28)8-6-16)25-19(15)12-22(20)31-18-9-10-18/h3-5,14-17,19-20,32H,1-2,6-13H2,(H,27,33);5-7,14-17,19-20,32H,3-4,8-13H2,1-2H3,(H,27,33);1-3,12-15,17-19,30H,4-11H2,(H,26,31);3-5,12-15,17-19,30H,6-11H2,1-2H3,(H,26,31);4-6,13-15,18-19,30H,2-3,7-12H2,1H3,(H,25,31);2-4,11-13,16-18,28H,5-10H2,1H3,(H,24,29) |
| InChIKey | YSRXEHSWCQSAHO-UHFFFAOYSA-N |
| XLogP | 22.43 |
| TPSA | 601.95 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 197 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2682.22 |
| LogP ≤ 5 | 22.43 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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