Cuscohygrine
PubChem CID: 1201543
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| Compound Synonyms | Cuscohygrine, 454-14-8, meso-Cuscohygrine, Bellaradin, Bellaradine, Cuskhygrin, (R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone, UNII-93FJ3823VL, 93FJ3823VL, 1-((R)-1-Methylpyrrolidin-2-yl)-3-((S)-1-methylpyrrolidin-2-yl)propan-2-one, CUSCOHYGRINE [MI], CUSCOHYGRINE, MESO-, Cuskhygrine, CUSCOHYGRINE [WHO-DD], 2-Propanone, 1,3-bis(1-methyl-2-pyrrolidinyl)-, (R*,S*)-, CHEBI:27920, DTXSID70894079, 1-[(2S)-1-methylpyrrolidin-2-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one, 1,3-bis(1-methylpyrrolidin-2-yl)acetone, 1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone, 1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one, Hellaradine, 2-PROPANONE, 1-((2R)-1-METHYL-2-PYRROLIDINYL)-3-((2S)-1-METHYL-2-PYRROLIDINYL)-, REL-, 1-((2R)-1-methylpyrrolidin-2-yl)-3-((2S)-1-methylpyrrolidin-2-yl)acetone, 1-((2R)-1-methylpyrrolidin-2-yl)-3-((2S)-1-methylpyrrolidin-2-yl)propan-2-one, 1-((2S)-1-methylpyrrolidin-2-yl)-3-((2R)-1-methylpyrrolidin-2-yl)propan-2-one, 1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone, 9CI, SCHEMBL336171, DTXCID301324121, 2-Propanone,1-[(2R)-1-methyl-2-pyrrolidinyl]-3-[(2S)-1-methyl-2-pyrrolidinyl]-, rel-, NS00094169, G83454, Q3007886 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCC1)CC1CCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | O=CC[C@@H]CCCN5C)))))))C[C@H]CCCN5C |
| Heavy Atom Count | 16.0 |
| Scaffold Graph Node Level | OC(CC1CCCN1)CC1CCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2S)-1-methylpyrrolidin-2-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24N2O |
| Scaffold Graph Node Bond Level | O=C(CC1CCCN1)CC1CCCN1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZEBIACKKLGVLFZ-TXEJJXNPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9230769230769232 |
| Rotatable Bond Count | 4.0 |
| Synonyms | cuscohygrine, meso-cuscohygrine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | Cuscohygrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.34 |
| 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 |
| Esol | -1.5969575999999996 |
| Inchi | InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+ |
| Smiles | CN1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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