(+)-Cinchonaminone
PubChem CID: 10358166
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| Compound Synonyms | (+)-Cinchonaminone, CHEMBL4865864, 60305-15-9, BDBM50575167, AKOS040758227, DA-59426, HY-139647, CS-0226604, 2-[(3R,4S)-3-ethenylpiperidin-4-yl]-1-[3-(2-hydroxyethyl)-1H-indol-2-yl]ethanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CC2CCCCC2C1 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | OCCcc[nH]cc5cccc6)))))))C=O)C[C@@H]CCNC[C@@H]6C=C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC(CC1CCNCC1)C1CC2CCCCC2N1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(3R,4S)-3-ethenylpiperidin-4-yl]-1-[3-(2-hydroxyethyl)-1H-indol-2-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2O2 |
| Scaffold Graph Node Bond Level | O=C(CC1CCNCC1)c1cc2ccccc2[nH]1 |
| Inchi Key | DPFKPQCJYMDGGR-KBPBESRZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cinchonaminone |
| Esol Class | Soluble |
| Functional Groups | C=CC, CNC, CO, cC(C)=O, c[nH]c |
| Compound Name | (+)-Cinchonaminone |
| Exact Mass | 312.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24N2O2/c1-2-13-12-20-9-7-14(13)11-18(23)19-16(8-10-22)15-5-3-4-6-17(15)21-19/h2-6,13-14,20-22H,1,7-12H2/t13-,14-/m0/s1 |
| Smiles | C=C[C@H]1CNCC[C@H]1CC(=O)C2=C(C3=CC=CC=C3N2)CCO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Cinchona Pubescens (Plant) Rel Props:Reference:ISBN:9788172362089