Corydaldine
PubChem CID: 610097
Connections displayed (default: 10).
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| Compound Synonyms | 493-49-2, 6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one, Corydaldine, 6,7-Dimethoxy-3,4-dihydroisoquinolin-1(2H)-one, Corydaldin, Corydaldine [MI], 1(2H)-Isoquinolinone, 3,4-dihydro-6,7-dimethoxy-, UNII-4171CTO4KU, 4171CTO4KU, MFCD00197021, DTXSID90346166, Maybridge4_000744, Oprea1_116786, 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-one, SCHEMBL4715588, SCHEMBL11743358, DTXCID80297239, HMS1523B18, AKOS000277794, AB04695, CCG-242433, IDI1_031326, AS-43815, SY240350, DB-070988, CS-0147891, AO-774/41465425, 6,7-Dimethoxy-3,4-dihydro-1(2H)-isoquinolinone #, 6,7-dimethoxy-1-oxo-1,2,3,4-tetrahydro-isoquinoline, Q27258406, Z94602405 |
|---|---|
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C11H13NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MQKFSXLBPPCAGR-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.61 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.458 |
| Compound Name | Corydaldine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 207.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 207.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 207.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1329693999999995 |
| Inchi | InChI=1S/C11H13NO3/c1-14-9-5-7-3-4-12-11(13)8(7)6-10(9)15-2/h5-6H,3-4H2,1-2H3,(H,12,13) |
| Smiles | COC1=C(C=C2C(=C1)CCNC2=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients