2-[2-(Dimethylamino)ethyl]-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: 127043960
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| Compound Synonyms | CHEMBL3809300, SCHEMBL20789025 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-(dimethylamino)ethyl]-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 | 2.8 |
| Molecular Formula | C25H28N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VHUJODNVRWTXQP-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.128 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.49 |
| Compound Name | 2-[2-(Dimethylamino)ethyl]-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 | 468.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.19 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.339413670588238 |
| Inchi | InChI=1S/C25H28N2O7/c1-26(2)6-7-27-16-11-19-18(33-13-34-19)10-15(16)22(23-17(27)12-32-25(23)28)14-8-20(29-3)24(31-5)21(9-14)30-4/h8-11,22H,6-7,12-13H2,1-5H3 |
| Smiles | CN(C)CCN1C2=C(C(C3=CC4=C(C=C31)OCO4)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)OC2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients