2-(2-Pyridin-2-ylethyl)-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: 127043944
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| Compound Synonyms | CHEMBL3810112, SCHEMBL20789015 |
|---|---|
| Topological Polar Surface Area | 88.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-pyridin-2-ylethyl)-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 | C28H26N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMAVRPSLRQFWIW-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.077 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.666 |
| Compound Name | 2-(2-Pyridin-2-ylethyl)-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 | 0.0 |
| Exact Mass | 502.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.174 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.203542600000003 |
| Inchi | InChI=1S/C28H26N2O7/c1-32-23-10-16(11-24(33-2)27(23)34-3)25-18-12-21-22(37-15-36-21)13-19(18)30(20-14-35-28(31)26(20)25)9-7-17-6-4-5-8-29-17/h4-6,8,10-13,25H,7,9,14-15H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)CCC6=CC=CC=N6)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