BL4
Summary
| Name: | (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one |
| Synonyms: | S-3a-hydroxy-5-methyl-1-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]quinolin-4-one |
| Formula: | C18 H16 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 292.332 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one |
| OpenEye OEToolkits | 1.5.0 | (3aS)-3a-hydroxy-5-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c4c(cccc4N=C3N(c1ccccc1)CCC23O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cccc2N=C3N(CC[C@@]3(O)C(=O)c12)c4ccccc4 |
| SMILES | CACTVS | 3.341 | Cc1cccc2N=C3N(CC[C]3(O)C(=O)c12)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc2c1C(=O)[C@@]3(CCN(C3=N2)c4ccccc4)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc2c1C(=O)C3(CCN(C3=N2)c4ccccc4)O |
| InChI | InChI | 1.03 | InChI=1S/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | NJBBBRZNBVLTRZ-GOSISDBHSA-N |
