C108H159Br3I2N20O13 — CID 161132988
1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone;bis(1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol);methyl 2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxylate;methyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-iodopyridine-3-carboxylate (PubChem CID 161132988) has the molecular formula C108H159Br3I2N20O13 and a molecular weight of 2439.11 g/mol. Its IUPAC name is 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone;bis(1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol);methyl 2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxylate;methyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-iodopyridine-3-carboxylate.
| Compound Name | 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone;bis(1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol);methyl 2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxylate;methyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-iodopyridine-3-carboxylate |
|---|---|
| PubChem CID | 161132988 |
| Molecular Formula | C108H159Br3I2N20O13 |
| Molecular Weight | 2439.11 g/mol |
| Exact Mass | 2434.80 |
| IUPAC Name | 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone;bis(1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol);methyl 2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5-methylpyridine-3-carboxylate;methyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-iodopyridine-3-carboxylate |
| SMILES | CC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.COC(=O)c1cc(C)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.COC(=O)c1cc(I)cnc1N1CCC(NC2CCCCC2)C(O)C1.COC(=O)c1cc(I)cnc1N1CCC(NC2CCCCC2)C(OC)C1.[H]/N=C/c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(O)C1.[H]/N=C/c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(O)C1 |
| InChI | InChI=1S/C19H28IN3O3.C19H29N3O3.C18H26BrN3O2.C18H26IN3O3.2C17H25BrN4O/c1-25-17-12-23(9-8-16(17)22-14-6-4-3-5-7-14)18-15(19(24)26-2)10-13(20)11-21-18;1-13-10-15(19(24)25-2)18(20-11-13)22-9-8-16(17(23)12-22)21-14-6-4-3-5-7-14;1-12(23)15-9-13(19)10-20-18(15)22-8-7-16(17(24)11-22)21-14-5-3-2-4-6-14;1-25-18(24)14-9-12(19)10-20-17(14)22-8-7-15(16(23)11-22)21-13-5-3-2-4-6-13;2*18-13-8-12(9-19)17(20-10-13)22-7-6-15(16(23)11-22)21-14-4-2-1-3-5-14/h10-11,14,16-17,22H,3-9,12H2,1-2H3;10-11,14,16-17,21,23H,3-9,12H2,1-2H3;9-10,14,16-17,21,24H,2-8,11H2,1H3;9-10,13,15-16,21,23H,2-8,11H2,1H3;2*8-10,14-16,19,21,23H,1-7,11H2/b;;;;2*19-9+/t;2*16-,17-;;;/m.11.../s1 |
| InChIKey | UMKZYNCUPBERSI-CFDVUOQBSA-N |
| XLogP | 15.68 |
| TPSA | 423.01 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2439.11 |
| LogP ≤ 5 | 15.68 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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