(6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-methanol
PubChem CID: 606033
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| Compound Synonyms | 4356-47-2, (6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-methanol, (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol, CALYCOTOMINE, 98, (+)-Calycotomine, DTXSID80345643, MFCD07366618, SCHEMBL1817701, AB31032, DB-070447, CS-0207203, D57134, (6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)methanol #, (6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-methanol, AldrichCPR |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | OCCNCCcc6ccOC))cc6)OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2CNCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2 |
| Inchi Key | JVLGDDNDVOSMSI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | calycotomine |
| Esol Class | Very soluble |
| Functional Groups | CNC, CO, cOC |
| Compound Name | (6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-methanol |
| Exact Mass | 223.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 223.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H17NO3/c1-15-11-5-8-3-4-13-10(7-14)9(8)6-12(11)16-2/h5-6,10,13-14H,3-4,7H2,1-2H3 |
| Smiles | COC1=C(C=C2C(NCCC2=C1)CO)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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