C179H200BBrN12O30 — CID 158625577
[2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;1-O-tert-butyl 6-O-methyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-1,6-dicarboxylate;[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methyl 1-methyl-2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylate;methyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1H-indole-6-carboxylate;1-methyl-2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylic acid;1-methyl-2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylic acid (PubChem CID 158625577) has the molecular formula C179H200BBrN12O30 and a molecular weight of 3090.34 g/mol. Its IUPAC name is [2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;1-O-tert-butyl 6-O-methyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-1,6-dicarboxylate;[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methyl 1-methyl-2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylate;methyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1H-indole-6-carboxylate;1-methyl-2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylic acid;1-methyl-2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylic acid.
| Compound Name | [2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;1-O-tert-butyl 6-O-methyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-1,6-dicarboxylate;[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methyl 1-methyl-2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylate;methyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1H-indole-6-carboxylate;1-methyl-2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylic acid;1-methyl-2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylic acid |
|---|---|
| PubChem CID | 158625577 |
| Molecular Formula | C179H200BBrN12O30 |
| Molecular Weight | 3090.34 g/mol |
| Exact Mass | 3087.38 |
| IUPAC Name | [2-(4-bromophenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;1-O-tert-butyl 6-O-methyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-1,6-dicarboxylate;[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methyl 1-methyl-2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylate;methyl 2-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1H-indole-6-carboxylate;1-methyl-2-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylic acid;1-methyl-2-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]indole-6-carboxylic acid |
| SMILES | COC(=O)c1ccc2cc(-c3ccc(C4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)[nH]c2c1.COC(=O)c1ccc2cc(-c3ccc(C4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)n(C(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2cc(-c3ccc(C4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)n(C)c2c1.COC(=O)c1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1.Cn1c(-c2ccc([C@@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)cc2ccc(C(=O)O)cc21.Cn1c(-c2ccc([C@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)cc2ccc(C(=O)O)cc21.O=C([C@H]1CCCO1)N1CCC2(CC1)CC2c1ccc(Br)cc1 |
| InChI | InChI=1S/C33H38N2O6.C29H32N2O4.3C28H30N2O4.C18H22BrNO2.C15H18BNO6/c1-32(2,3)41-31(38)35-26(18-23-11-12-24(19-27(23)35)30(37)39-4)22-9-7-21(8-10-22)25-20-33(25)13-15-34(16-14-33)29(36)28-6-5-17-40-28;1-30-24(16-21-9-10-22(17-25(21)30)28(33)34-2)20-7-5-19(6-8-20)23-18-29(23)11-13-31(14-12-29)27(32)26-4-3-15-35-26;1-33-27(32)21-9-8-20-15-23(29-24(20)16-21)19-6-4-18(5-7-19)22-17-28(22)10-12-30(13-11-28)26(31)25-3-2-14-34-25;2*1-29-23(15-20-8-9-21(27(32)33)16-24(20)29)19-6-4-18(5-7-19)22-17-28(22)10-12-30(13-11-28)26(31)25-3-2-14-34-25;19-14-5-3-13(4-6-14)15-12-18(15)7-9-20(10-8-18)17(21)16-2-1-11-22-16;1-15(2,3)23-14(19)17-11-7-10(13(18)22-4)6-5-9(11)8-12(17)16(20)21/h7-12,18-19,25,28H,5-6,13-17,20H2,1-4H3;5-10,16-17,23,26H,3-4,11-15,18H2,1-2H3;4-9,15-16,22,25,29H,2-3,10-14,17H2,1H3;2*4-9,15-16,22,25H,2-3,10-14,17H2,1H3,(H,32,33);3-6,15-16H,1-2,7-12H2;5-8,20-21H,1-4H3/t25?,28-;23?,26-;22?,25-;22-,25+;22-,25-;15?,16-;/m111011./s1 |
| InChIKey | HYNYVAUOUJRDET-UAHNPEEVSA-N |
| XLogP | 30.21 |
| TPSA | 490.54 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 223 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3090.34 |
| LogP ≤ 5 | 30.21 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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