C129H150Cl2F3N25O8 — CID 162064808
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1,6-dimethylbenzimidazol-5-yl]methanone;(3-aminopiperidin-1-yl)-[2-(1-ethyl-6-methylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(2R)-3-hydroxy-2-methylpropyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;(3-aminopiperidin-1-yl)-[1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;dihydrochloride (PubChem CID 162064808) has the molecular formula C129H150Cl2F3N25O8 and a molecular weight of 2306.69 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1,6-dimethylbenzimidazol-5-yl]methanone;(3-aminopiperidin-1-yl)-[2-(1-ethyl-6-methylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(2R)-3-hydroxy-2-methylpropyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;(3-aminopiperidin-1-yl)-[1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;dihydrochloride.
| Compound Name | [(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1,6-dimethylbenzimidazol-5-yl]methanone;(3-aminopiperidin-1-yl)-[2-(1-ethyl-6-methylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(2R)-3-hydroxy-2-methylpropyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;(3-aminopiperidin-1-yl)-[1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;dihydrochloride |
|---|---|
| PubChem CID | 162064808 |
| Molecular Formula | C129H150Cl2F3N25O8 |
| Molecular Weight | 2306.69 g/mol |
| Exact Mass | 2304.14 |
| IUPAC Name | [(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1,6-dimethylbenzimidazol-5-yl]methanone;(3-aminopiperidin-1-yl)-[2-(1-ethyl-6-methylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(2R)-3-hydroxy-2-methylpropyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;(3-aminopiperidin-1-yl)-[1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone;dihydrochloride |
| SMILES | CCn1c(-c2nc3cc(C(=O)N4CCCC(N)C4)ccc3n2C)cc2ccc(C)cc21.CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)c(C)cc3n2C)cc2ccccc21.COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3C[C@@H](C)CO)n(C)c12.Cl.Cl.Cn1c(-c2cc3ccccc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21.Cn1c(-c2cc3ccccc3n2CC2CCOCC2)nc2cc(C(=O)N3CCCC(N)C3)ccc21 |
| InChI | InChI=1S/C28H33N5O2.C27H33N5O3.2C25H29N5O.C24H24F3N5O.2ClH/c1-31-25-9-8-21(28(34)32-12-4-6-22(29)18-32)15-23(25)30-27(31)26-16-20-5-2-3-7-24(20)33(26)17-19-10-13-35-14-11-19;1-17(16-33)14-32-22-9-5-4-7-18(22)12-23(32)26-29-21-11-19(13-24(35-3)25(21)30(26)2)27(34)31-10-6-8-20(28)15-31;1-4-30-22-12-16(2)7-8-17(22)14-23(30)24-27-20-13-18(9-10-21(20)28(24)3)25(31)29-11-5-6-19(26)15-29;1-4-30-21-10-6-5-8-17(21)13-23(30)24-27-20-14-19(16(2)12-22(20)28(24)3)25(31)29-11-7-9-18(26)15-29;1-30-20-9-8-16(23(33)31-10-4-6-17(28)13-31)11-18(20)29-22(30)21-12-15-5-2-3-7-19(15)32(21)14-24(25,26)27;;/h2-3,5,7-9,15-16,19,22H,4,6,10-14,17-18,29H2,1H3;4-5,7,9,11-13,17,20,33H,6,8,10,14-16,28H2,1-3H3;7-10,12-14,19H,4-6,11,15,26H2,1-3H3;5-6,8,10,12-14,18H,4,7,9,11,15,26H2,1-3H3;2-3,5,7-9,11-12,17H,4,6,10,13-14,28H2,1H3;2*1H/t;17-,20-;;18-;17-;;/m.1.11../s1 |
| InChIKey | XFOYOPNIELPNQM-KBIFWFIFSA-N |
| XLogP | 20.92 |
| TPSA | 384.09 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 167 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2306.69 |
| LogP ≤ 5 | 20.92 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 28 |