E5R
Summary
| Name: | (3R)-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| Formula: | C16 H21 N O4 |
| Formal charge: | 0 |
| Formula weight: | 291.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[[(3~{R})-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H21NO4/c1-10-3-2-4-17(8-10)9-13-6-11-5-12(18)7-14(19)15(11)16(20)21-13/h5,7,10,13,18-19H,2-4,6,8-9H2,1H3/t10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | ZNIKUZOBPQNYBK-ZWNOBZJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2 |
| SMILES | CACTVS | 3.385 | C[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O |
