M54
Summary
| Name: | 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one |
| Formula: | C25 H22 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 410.468 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one |
| OpenEye OEToolkits | 1.5.0 | 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5c3c2c(ccc(c1cnnc1)c2)c(cc3C(c4cccc(O)c4)=CN5)CCCN |
| SMILES_CANONICAL | CACTVS | 3.341 | NCCCc1cc2C(=CNC(=O)c2c3cc(ccc13)c4c[nH]nc4)c5cccc(O)c5 |
| SMILES | CACTVS | 3.341 | NCCCc1cc2C(=CNC(=O)c2c3cc(ccc13)c4c[nH]nc4)c5cccc(O)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)O)C2=CNC(=O)c3c2cc(c4c3cc(cc4)c5c[nH]nc5)CCCN |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)O)C2=CNC(=O)c3c2cc(c4c3cc(cc4)c5c[nH]nc5)CCCN |
| InChI | InChI | 1.03 | InChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29) |
| InChIKey | InChI | 1.03 | BUSJQQYKXHYDNN-UHFFFAOYSA-N |
