MDW
Summary
| Name: | (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE |
| Synonyms: | 6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAMIDE |
| Formula: | C18 H20 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 408.426 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R)-N,6-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (1R,2S)-N,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccc(OC)cc1)N3C(c2c(cc(O)c(OC)c2)CC3)C(=O)NO |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO |
| SMILES | CACTVS | 3.341 | COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[CH]2C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)S(=O)(=O)[N@]2CCc3cc(c(cc3[C@@H]2C(=O)NO)OC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2C(=O)NO)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | AYFCYVLVRYQGME-QGZVFWFLSA-N |
