3BQ
Summary
| Name: | 1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea |
| Formula: | C19 H26 N4 O |
| Formal charge: | 0 |
| Formula weight: | 326.436 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[2-[1-(aminomethyl)cyclohexyl]ethyl]-3-isoquinolin-6-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCC1(CN)CCCCC1)Nc2ccc3c(c2)ccnc3 |
| InChI | InChI | 1.03 | InChI=1S/C19H26N4O/c20-14-19(7-2-1-3-8-19)9-11-22-18(24)23-17-5-4-16-13-21-10-6-15(16)12-17/h4-6,10,12-13H,1-3,7-9,11,14,20H2,(H2,22,23,24) |
| InChIKey | InChI | 1.03 | NYAKHMNXWJGORW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCC1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2 |
| SMILES | CACTVS | 3.385 | NCC1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2cnccc2cc1NC(=O)NCCC3(CCCCC3)CN |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2cnccc2cc1NC(=O)NCCC3(CCCCC3)CN |
