2GQ
Summary
| Name: | 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one |
| Formula: | C13 H14 N2 O |
| Formal charge: | 0 |
| Formula weight: | 214.263 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one |
| OpenEye OEToolkits | 1.7.6 | 3-pyrrolidin-1-yl-2H-isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2c1ccccc1C=C(N2)N3CCCC3 |
| InChI | InChI | 1.03 | InChI=1S/C13H14N2O/c16-13-11-6-2-1-5-10(11)9-12(14-13)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2,(H,14,16) |
| InChIKey | InChI | 1.03 | YGHVWKFNYLLGEJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC(=Cc2ccccc12)N3CCCC3 |
| SMILES | CACTVS | 3.385 | O=C1NC(=Cc2ccccc12)N3CCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C=C(NC2=O)N3CCCC3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C=C(NC2=O)N3CCCC3 |
