LGE
Summary
| Name: | methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetate |
| Formula: | C18 H17 Cl2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 394.252 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetate |
| OpenEye OEToolkits | 1.7.6 | methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxidanylidene-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CC(=O)OC)C)CN)c(Cl)c3 |
| InChI | InChI | 1.03 | InChI=1S/C18H17Cl2N3O3/c1-9-12(6-21)16(11-4-3-10(19)5-14(11)20)13-7-23(8-15(24)26-2)18(25)17(13)22-9/h3-5H,6-8,21H2,1-2H3 |
| InChIKey | InChI | 1.03 | ZPJLWUGRTVIDEI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O |
| SMILES | CACTVS | 3.370 | COC(=O)CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c2c(n1)C(=O)N(C2)CC(=O)OC)c3ccc(cc3Cl)Cl)CN |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c2c(n1)C(=O)N(C2)CC(=O)OC)c3ccc(cc3Cl)Cl)CN |
