E5C
Summary
| Name: | (3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| Formula: | C17 H23 N O4 |
| Formal charge: | 0 |
| Formula weight: | 305.369 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[[(3~{S})-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H23NO4/c1-2-11-4-3-5-18(9-11)10-14-7-12-6-13(19)8-15(20)16(12)17(21)22-14/h6,8,11,14,19-20H,2-5,7,9-10H2,1H3/t11-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | PVQQYHLNENIZDV-SMDDNHRTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2 |
| SMILES | CACTVS | 3.385 | CC[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O |
