8-amino-5-(2H-1,3-benzodioxol-5-yl)-4-oxo-1,3,4,5,10,11-hexahydro-2H,9H-9,12-ethanopyrido[3'',2'':4',5']thieno[3',2':5,6]pyrimido[1,2-a]quinoline-6-carbonitrile
Chemical Structure Depiction of
8-amino-5-(2H-1,3-benzodioxol-5-yl)-4-oxo-1,3,4,5,10,11-hexahydro-2H,9H-9,12-ethanopyrido[3'',2'':4',5']thieno[3',2':5,6]pyrimido[1,2-a]quinoline-6-carbonitrile
8-amino-5-(2H-1,3-benzodioxol-5-yl)-4-oxo-1,3,4,5,10,11-hexahydro-2H,9H-9,12-ethanopyrido[3'',2'':4',5']thieno[3',2':5,6]pyrimido[1,2-a]quinoline-6-carbonitrile
Compound characteristics
| Compound ID: | 8017-9197 |
| Compound Name: | 8-amino-5-(2H-1,3-benzodioxol-5-yl)-4-oxo-1,3,4,5,10,11-hexahydro-2H,9H-9,12-ethanopyrido[3'',2'':4',5']thieno[3',2':5,6]pyrimido[1,2-a]quinoline-6-carbonitrile |
| Molecular Weight: | 497.58 |
| Molecular Formula: | C27 H23 N5 O3 S |
| Smiles: | C1CC2=C(C(C(C#N)=C3N=C(c4c5C6CCN(CC6)c5sc4N23)N)c2ccc3c(c2)OCO3)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.1535 |
| logD: | -4.8892 |
| logSw: | -3.3892 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 80.392 |
| InChI Key: | KEKNFPLQSVCXTL-FQEVSTJZSA-N |