6-amino-8-{3-methoxy-4-[(prop-2-en-1-yl)oxy]phenyl}-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
Chemical Structure Depiction of
6-amino-8-{3-methoxy-4-[(prop-2-en-1-yl)oxy]phenyl}-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
6-amino-8-{3-methoxy-4-[(prop-2-en-1-yl)oxy]phenyl}-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
Compound characteristics
| Compound ID: | D048-0366 |
| Compound Name: | 6-amino-8-{3-methoxy-4-[(prop-2-en-1-yl)oxy]phenyl}-2-methyl-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile |
| Molecular Weight: | 401.47 |
| Molecular Formula: | C23 H23 N5 O2 |
| Smiles: | CN1CC=C2C(C1)C(c1ccc(c(c1)OC)OCC=C)C(C#N)(C#N)C(=C2C#N)N |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.3678 |
| logD: | 2.3675 |
| logSw: | -2.7637 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 90.9 |
| InChI Key: | LGBWCQFWJNDJQO-UHFFFAOYSA-N |