C103H107N21O5 — CID 161056814
3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-phenoxy-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 161056814) has the molecular formula C103H107N21O5 and a molecular weight of 1719.13 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-phenoxy-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
| Compound Name | 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-phenoxy-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one |
|---|---|
| PubChem CID | 161056814 |
| Molecular Formula | C103H107N21O5 |
| Molecular Weight | 1719.13 g/mol |
| Exact Mass | 1717.88 |
| IUPAC Name | 3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-phenoxy-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one |
| SMILES | Cc1ccccc1CCC(=O)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2.O=C(CCc1ccccc1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2.O=C(CCc1ccccc1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]n4)ccc31)C2.O=C(COc1ccccc1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2 |
| InChI | InChI=1S/C27H29N5O.C26H27N5O.C25H26N6O.C25H25N5O2/c1-18-4-2-3-5-19(18)7-11-27(33)32-24-8-10-26(32)22(13-24)17-31-25-9-6-20(12-21(25)16-30-31)23-14-28-29-15-23;32-26(11-6-18-4-2-1-3-5-18)31-23-8-10-25(31)21(13-23)17-30-24-9-7-19(12-20(24)16-29-30)22-14-27-28-15-22;32-25(11-6-17-4-2-1-3-5-17)31-21-8-10-24(31)20(13-21)16-30-23-9-7-18(12-19(23)14-27-30)22-15-26-29-28-22;31-25(16-32-22-4-2-1-3-5-22)30-21-7-9-24(30)19(11-21)15-29-23-8-6-17(10-18(23)14-28-29)20-12-26-27-13-20/h2-6,9,12,14-16,22,24,26H,7-8,10-11,13,17H2,1H3,(H,28,29);1-5,7,9,12,14-16,21,23,25H,6,8,10-11,13,17H2,(H,27,28);1-5,7,9,12,14-15,20-21,24H,6,8,10-11,13,16H2,(H,26,28,29);1-6,8,10,12-14,19,21,24H,7,9,11,15-16H2,(H,26,27) |
| InChIKey | UCWBYBBQMBUOLY-UHFFFAOYSA-N |
| XLogP | 16.90 |
| TPSA | 289.36 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 129 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1719.13 |
| LogP ≤ 5 | 16.90 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |