7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
PubChem CID: 5318871
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| Compound Synonyms | CHEMBL3401861 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C28H25N4O2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLMZBLUKRYWASH-UHFFFAOYSA-O |
| Fcsp3 | 0.2142857142857142 |
| Logs | -6.991 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.361 |
| Compound Name | 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 449.198 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 449.198 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 449.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.289893152941176 |
| Inchi | InChI=1S/C28H24N4O2/c1-33-22-14-29-27(28-24(22)16-8-3-6-11-19(16)31-28)21-13-7-12-20-26-25(23(34-2)15-32(20)21)17-9-4-5-10-18(17)30-26/h3-6,8-11,14-15,21H,7,12-13H2,1-2H3,(H,29,31)/p+1 |
| Smiles | COC1=CN=C(C2=C1C3=CC=CC=C3N2)C4CCCC5=[N+]4C=C(C6=C5NC7=CC=CC=C76)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients