C144H172N18O21S — CID 167614288
6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tert-butyl 7-hydroxy-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-[4-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-methylsulfonyloxy-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-oxo-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;1-[(4-methoxyphenyl)methyl]-6-(1H-pyrazol-4-ylmethyl)benzo[cd]indol-2-one (PubChem CID 167614288) has the molecular formula C144H172N18O21S and a molecular weight of 2523.13 g/mol. Its IUPAC name is 6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tert-butyl 7-hydroxy-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-[4-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-methylsulfonyloxy-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-oxo-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;1-[(4-methoxyphenyl)methyl]-6-(1H-pyrazol-4-ylmethyl)benzo[cd]indol-2-one.
| Compound Name | 6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tert-butyl 7-hydroxy-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-[4-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-methylsulfonyloxy-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-oxo-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;1-[(4-methoxyphenyl)methyl]-6-(1H-pyrazol-4-ylmethyl)benzo[cd]indol-2-one |
|---|---|
| PubChem CID | 167614288 |
| Molecular Formula | C144H172N18O21S |
| Molecular Weight | 2523.13 g/mol |
| Exact Mass | 2521.27 |
| IUPAC Name | 6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tert-butyl 7-hydroxy-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-[4-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-methylsulfonyloxy-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-oxo-4-azaspiro[2.5]octane-4-carboxylate;tert-butyl 7-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate;1-[(4-methoxyphenyl)methyl]-6-(1H-pyrazol-4-ylmethyl)benzo[cd]indol-2-one |
| SMILES | CC(C)(C)OC(=O)N1CCC(=O)CC12CC2.CC(C)(C)OC(=O)N1CCC(O)CC12CC2.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC12CC2.CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC12CC2.COc1ccc(CN2C(=O)c3cccc4c(Cc5cn[nH]c5)ccc2c34)cc1.COc1ccc(CN2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)OC(C)(C)C)C7(CC7)C6)c5)ccc2c34)cc1.O=C1Nc2ccc(Cc3cnn(C4CCNC5(CC5)C4)c3)c3cccc1c23 |
| InChI | InChI=1S/C35H38N4O4.C27H30N4O3.C23H19N3O2.C22H22N4O.C13H23NO5S.C12H21NO3.C12H19NO3/c1-34(2,3)43-33(41)38-17-14-26(19-35(38)15-16-35)39-22-24(20-36-39)18-25-10-13-30-31-28(25)6-5-7-29(31)32(40)37(30)21-23-8-11-27(42-4)12-9-23;1-26(2,3)34-25(33)30-12-9-19(14-27(30)10-11-27)31-16-17(15-28-31)13-18-7-8-22-23-20(18)5-4-6-21(23)24(32)29-22;1-28-18-8-5-15(6-9-18)14-26-21-10-7-17(11-16-12-24-25-13-16)19-3-2-4-20(22(19)21)23(26)27;27-21-18-3-1-2-17-15(4-5-19(25-21)20(17)18)10-14-12-24-26(13-14)16-6-9-23-22(11-16)7-8-22;1-12(2,3)18-11(15)14-8-5-10(19-20(4,16)17)9-13(14)6-7-13;2*1-11(2,3)16-10(15)13-7-4-9(14)8-12(13)5-6-12/h5-13,20,22,26H,14-19,21H2,1-4H3;4-8,15-16,19H,9-14H2,1-3H3,(H,29,32);2-10,12-13H,11,14H2,1H3,(H,24,25);1-5,12-13,16,23H,6-11H2,(H,25,27);10H,5-9H2,1-4H3;9,14H,4-8H2,1-3H3;4-8H2,1-3H3 |
| InChIKey | LMZDMHFCQREIJZ-UHFFFAOYSA-N |
| XLogP | 26.10 |
| TPSA | 439.82 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 184 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2523.13 |
| LogP ≤ 5 | 26.10 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|