2-Cyclobutyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID: 127043785
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| Compound Synonyms | CHEMBL3810354, SCHEMBL20788973 |
|---|---|
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-cyclobutyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C25H25NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIJOCQSCQNRGHD-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.258 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.947 |
| Compound Name | 2-Cyclobutyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 451.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 451.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 451.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.921835909090912 |
| Inchi | InChI=1S/C25H25NO7/c1-28-20-7-13(8-21(29-2)24(20)30-3)22-15-9-18-19(33-12-32-18)10-16(15)26(14-5-4-6-14)17-11-31-25(27)23(17)22/h7-10,14,22H,4-6,11-12H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)C6CCC6)OCO4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients