![1H-Azepino[1',2':1,2]pyrido[3,4-b]indole-2,2(3H)-dicarboxylic acid, 4,5,7,8,13,13b-hexahydro-5-oxo-, diethyl ester, (.+-.)-](/api/spectrum/1Z4SWGwecb2/structure.png?h=300&w=458 "1H-Azepino[1',2':1,2]pyrido[3,4-b]indole-2,2(3H)-dicarboxylic acid, 4,5,7,8,13,13b-hexahydro-5-oxo-, diethyl ester, (.+-.)-")
| SpectraBase Compound ID | 43D2q8a8aT6 |
|---|---|
| InChI | InChI=1S/C22H26N2O5/c1-3-28-20(26)22(21(27)29-4-2)11-9-18(25)24-12-10-15-14-7-5-6-8-16(14)23-19(15)17(24)13-22/h5-8,17,23H,3-4,9-13H2,1-2H3 |
| InChIKey | MJUXNSQOCRGSPA-UHFFFAOYSA-N |
| Mol Weight | 398.46 g/mol |
| Molecular Formula | C22H26N2O5 |
| Exact Mass | 398.184172 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1Z4SWGwecb2 |
|---|---|
| Name | 1H-Azepino[1',2':1,2]pyrido[3,4-b]indole-2,2(3H)-dicarboxylic acid, 4,5,7,8,13,13b-hexahydro-5-oxo-, diethyl ester, (.+-.)- |
| CAS Registry Number | 116171-85-8 |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C22H26N2O5 |
| InChI | InChI=1S/C22H26N2O5/c1-3-28-20(26)22(21(27)29-4-2)11-9-18(25)24-12-10-15-14-7-5-6-8-16(14)23-19(15)17(24)13-22/h5-8,17,23H,3-4,9-13H2,1-2H3 |
| InChIKey | MJUXNSQOCRGSPA-UHFFFAOYSA-N |
| Molecular Weight | 398.459 g/mol |
| SMILES | [nH]1c2ccccc2c2CCN3C(c12)CC(CCC3=O)(C(=O)OCC)C(=O)OCC |
| SPLASH | splash10-006t-0953000000-861590fd1ed7a63b180b |
| Source of Spectrum | F-43-3779-20 |
| Synonyms | 2,2-(diethoxycarbonyl)-2,3,4,5,7,8,13,13b-octahydro-1H-azepino[1',2':1,2]pyrido[3,4-b]indol-5-one 2,2-Diethoxycarbonyl-2,3,4,5,6,7,8,13,13b-octahydro-1H-azepino(1',2':1,2)pyrido(3,4-b)indol-5-one Diethyl 5-oxo-4,5,7,8,13,13b-hexahydro-1H-azepino[1',2':1,2]pyrido[3,4-b]indole-2,2(3H)-dicarboxylate |
| Wiley ID | 1368423 |