quassidine C
PubChem CID: 46184322
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| Compound Synonyms | quassidine C, CHEMBL1087136 |
|---|---|
| Topological Polar Surface Area | 86.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Is Pains | False |
| Molecular Formula | C26H22N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTZRIYMZERYQDX-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Rotatable Bond Count | 5.0 |
| Compound Name | quassidine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.174 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 422.174 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3892756 |
| Inchi | InChI=1S/C26H22N4O2/c1-32-22-14-28-20(25-23(22)17-7-3-5-9-19(17)30-25)10-11-21(31)26-24-16(12-13-27-26)15-6-2-4-8-18(15)29-24/h2-9,12-14,21,29-31H,10-11H2,1H3 |
| Smiles | COC1=CN=C(C2=C1C3=CC=CC=C3N2)CCC(C4=NC=CC5=C4NC6=CC=CC=C56)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients