9JG
Summary
Name: | prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate |
Formula: | C22 H21 N5 O3 |
Formal charge: | 0 |
Formula weight: | 403.434 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C22H21N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h1,5-10,12,14H,4,11,13H2,2H3,(H,26,29)(H2,24,25,27,28) |
InChIKey | InChI | 1.03 | BRRCVBAIWLLLPK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3 |
SMILES | CACTVS | 3.385 | CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3 |