2-(3-Imidazol-1-ylpropyl)-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: 127043950
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| Compound Synonyms | CHEMBL3808958, SCHEMBL20788998 |
|---|---|
| Topological Polar Surface Area | 93.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-imidazol-1-ylpropyl)-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 | 2.9 |
| Molecular Formula | C27H27N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWORQXULHAXZLW-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.102 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.575 |
| Compound Name | 2-(3-Imidazol-1-ylpropyl)-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 | 505.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.185 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 505.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.606967400000002 |
| Inchi | InChI=1S/C27H27N3O7/c1-32-22-9-16(10-23(33-2)26(22)34-3)24-17-11-20-21(37-15-36-20)12-18(17)30(19-13-35-27(31)25(19)24)7-4-6-29-8-5-28-14-29/h5,8-12,14,24H,4,6-7,13,15H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)CCCN6C=CN=C6)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