17-(1-Hydroxypropyl)-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde
PubChem CID: 5320389
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCC2CCCCC2C1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CNCCCNCCC=CC6CCC))O))))))CC=O)NCCCC%13 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CC2CCCCN2CCCNCCCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(1-hydroxypropyl)-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H31N3O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CC=CCN2CCCNCCCCN1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYRJPNHABXLXHV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.019 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.367 |
| Synonyms | palustridine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CN(C)C=O, CNC(C)=O, CO |
| Compound Name | 17-(1-Hydroxypropyl)-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.237 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 337.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4209768 |
| Inchi | InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24) |
| Smiles | CCC(C1C=CCC2N1CCCN(CCCCNC(=O)C2)C=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients