C120H153BrCl3F3N20O26 — CID 159472172
7-(6-amino-3-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-ol;3-bromoprop-1-ene;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[[5-(3-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-hydroxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate;tert-butyl 3-hydroxy-3-prop-2-enylpyrrolidine-1-carboxylate;dichloromethane;5-fluoro-2-nitropyridine;1-methylpyrrolidin-3-one;7-(6-nitro-3-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-ol;1-oxa-7-azaspiro[4.4]nonan-3-ol (PubChem CID 159472172) has the molecular formula C120H153BrCl3F3N20O26 and a molecular weight of 2534.91 g/mol. Its IUPAC name is 7-(6-amino-3-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-ol;3-bromoprop-1-ene;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[[5-(3-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-hydroxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate;tert-butyl 3-hydroxy-3-prop-2-enylpyrrolidine-1-carboxylate;dichloromethane;5-fluoro-2-nitropyridine;1-methylpyrrolidin-3-one;7-(6-nitro-3-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-ol;1-oxa-7-azaspiro[4.4]nonan-3-ol.
| Compound Name | 7-(6-amino-3-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-ol;3-bromoprop-1-ene;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[[5-(3-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-hydroxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate;tert-butyl 3-hydroxy-3-prop-2-enylpyrrolidine-1-carboxylate;dichloromethane;5-fluoro-2-nitropyridine;1-methylpyrrolidin-3-one;7-(6-nitro-3-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-ol;1-oxa-7-azaspiro[4.4]nonan-3-ol |
|---|---|
| PubChem CID | 159472172 |
| Molecular Formula | C120H153BrCl3F3N20O26 |
| Molecular Weight | 2534.91 g/mol |
| Exact Mass | 2530.95 |
| IUPAC Name | 7-(6-amino-3-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-ol;3-bromoprop-1-ene;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[[5-(3-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-hydroxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate;tert-butyl 3-hydroxy-3-prop-2-enylpyrrolidine-1-carboxylate;dichloromethane;5-fluoro-2-nitropyridine;1-methylpyrrolidin-3-one;7-(6-nitro-3-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-ol;1-oxa-7-azaspiro[4.4]nonan-3-ol |
| SMILES | C=CCBr.C=CCC1(O)CCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC2(CC(O)CO2)C1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cc3ccc(N4CCC5(CC(O)CO5)C4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CN1CCC(=O)C1.ClCCl.Nc1ccc(N2CCC3(CC(O)CO3)C2)cn1.O=[N+]([O-])c1ccc(F)cn1.O=[N+]([O-])c1ccc(N2CCC3(CC(O)CO3)C2)cn1.OC1COC2(CCNC2)C1 |
| InChI | InChI=1S/C32H32FN5O5.C19H15ClFN3O3.C12H15N3O4.C12H17N3O2.C12H21NO4.C12H21NO3.C7H13NO2.C5H3FN2O2.C5H9NO.C3H5Br.CH2Cl2/c1-31(2,3)43-30(41)38-16-26-28(29(38)40)20(12-25(36-26)27-19(14-34)5-4-6-24(27)33)11-21-7-8-22(15-35-21)37-10-9-32(18-37)13-23(39)17-42-32;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;16-10-5-12(19-7-10)3-4-14(8-12)9-1-2-11(13-6-9)15(17)18;13-11-2-1-9(6-14-11)15-4-3-12(8-15)5-10(16)7-17-12;1-11(2,3)17-10(15)13-5-4-12(8-13)6-9(14)7-16-12;1-5-6-12(15)7-8-13(9-12)10(14)16-11(2,3)4;9-6-3-7(10-4-6)1-2-8-5-7;6-4-1-2-5(7-3-4)8(9)10;1-6-3-2-5(7)4-6;1-2-3-4;2-1-3/h4-8,12,15,23,39H,9-11,13,16-18H2,1-3H3;4-7H,9H2,1-3H3;1-2,6,10,16H,3-5,7-8H2;1-2,6,10,16H,3-5,7-8H2,(H2,13,14);9,14H,4-8H2,1-3H3;5,15H,1,6-9H2,2-4H3;6,8-9H,1-5H2;1-3H;2-4H2,1H3;2H,1,3H2;1H2 |
| InChIKey | LVYCWGYELZEOOA-UHFFFAOYSA-N |
| XLogP | 16.37 |
| TPSA | 599.11 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 173 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2534.91 |
| LogP ≤ 5 | 16.37 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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