Lansimide 3
PubChem CID: 85584195
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| Compound Synonyms | Lansimide 3, CHEBI:172147, DTXSID001160952, 3-Hydroxy-5-(methoxyphenylmethyl)-1-methyl-4-phenyl-2-pyrrolidinone, 3-HYDROXY-5-[METHOXY(PHENYL)METHYL]-1-METHYL-4-PHENYLPYRROLIDIN-2-ONE, 119518-25-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CC2CCCCC2)C(C2CCCCC2)C1 |
| Deep Smiles | COCCNC)C=O)CC5cccccc6)))))))O)))))cccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C(CC2CCCCC2)N1 |
| Classyfire Subclass | Phenylpyrrolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-5-[methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one |
| Class | Pyrrolidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Phenylpyrrolidines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO3 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)C(Cc2ccccc2)N1 |
| Inchi Key | MNNOPIIJDXUZST-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Vitisin b?, lansimide 3 |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, CO, COC |
| Compound Name | Lansimide 3 |
| Kingdom | Organic compounds |
| Exact Mass | 311.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 311.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H21NO3/c1-20-16(18(23-2)14-11-7-4-8-12-14)15(17(21)19(20)22)13-9-5-3-6-10-13/h3-12,15-18,21H,1-2H3 |
| Smiles | CN1C(C(C(C1=O)O)C2=CC=CC=C2)C(C3=CC=CC=C3)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpyrrolidines |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Reference:ISBN:9770972795006