(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-yltrideca-2,4,12-trien-1-one
PubChem CID: 14162525
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCCCCCC1CCC2CCCC2C1)C1CCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CNCCCC5)))))/C=C/C=C/CCCCCC/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | OC(CCCCCCCCCCCCC1CCC2OCOC2C1)N1CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-yltrideca-2,4,12-trien-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H31NO3 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CCCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLVADUMCAXEPEK-NQWJBOIKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4583333333333333 |
| Logs | -2.937 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.208 |
| Synonyms | brachyamide a |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C(=O)N(C)C, c/C=C/C, c1cOCO1 |
| Compound Name | (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-yltrideca-2,4,12-trien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 381.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.23 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 381.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.739270628571429 |
| Inchi | InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2/b8-6+,13-9+,14-10+ |
| Smiles | C1CCN(C1)C(=O)/C=C/C=C/CCCCCC/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Mullesua (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all