1WH
Summary
| Name: | 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one |
| Formula: | C18 H19 Cl2 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 380.268 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one |
| OpenEye OEToolkits | 1.7.6 | 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc3ccc(c1c2C(=O)N(Cc2nc(c1CN)C)CCOC)c(Cl)c3 |
| InChI | InChI | 1.03 | InChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-14(12)20)17-15(22-10)9-23(18(17)24)5-6-25-2/h3-4,7H,5-6,8-9,21H2,1-2H3 |
| InChIKey | InChI | 1.03 | LKKWOSVPEMTNNP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCN1Cc2nc(C)c(CN)c(c3ccc(Cl)cc3Cl)c2C1=O |
| SMILES | CACTVS | 3.385 | COCCN1Cc2nc(C)c(CN)c(c3ccc(Cl)cc3Cl)c2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c2c(n1)CN(C2=O)CCOC)c3ccc(cc3Cl)Cl)CN |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c2c(n1)CN(C2=O)CCOC)c3ccc(cc3Cl)Cl)CN |
