Harmalidine
PubChem CID: 13819666
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Harmalidine, 109794-97-0, 5-methoxy-10,10-dimethyl-8,12-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,11-pentaene, Benzo[b]pyrido[2,3,4-gh]pyrrolizine, 1,2,4,5-tetrahydro-8-methoxy-4,4-dimethyl- (9CI), DTXSID60550490, JEA79497, AKOS032948500, FS-10128, 8-Methoxy-2,2-dimethyl-1,2,4,5-tetrahydro-3,9b-diazacyclopenta[jk]fluorene, 8-Methoxy-4,4-dimethyl-1,2,4,5-tetrahydrobenzo[b]pyrido[2,3,4-gh]pyrrolizine, 5-METHOXY-10,10-DIMETHYL-8,12-DIAZATETRACYCLO[6.6.1.0(2),?.0(1)(1),(1)?]PENTADECA-1(15),2,4,6,11-PENTAENE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)C1CCCC3CCC2C31 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6)nCCC=NCCc%10c96))))))C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCNC3CCN2C31 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-10,10-dimethyl-8,12-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,11-pentaene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c3n2CCC3=NCC1 |
| Inchi Key | CTEKBWZEYYSNFV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | harmalidine |
| Esol Class | Soluble |
| Functional Groups | cC(C)=NC, cOC, cn(c)C |
| Compound Name | Harmalidine |
| Exact Mass | 254.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.142 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H18N2O/c1-16(2)9-18-13-8-10(19-3)4-5-11(13)12-6-7-17-15(16)14(12)18/h4-5,8H,6-7,9H2,1-3H3 |
| Smiles | CC1(CN2C3=C(C=CC(=C3)OC)C4=C2C1=NCC4)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Reference:ISBN:9788172360818