Convoline
PubChem CID: 443002
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| Compound Synonyms | Convoline, 89783-61-9, (8-hydroxy-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate, DTXSID60332036, C10855, AC1L9DU5, (8-hydroxy-8-azabicyclo(3.2.1)octan-3-yl) 3,4-dimethoxybenzoate, CHEBI:3869, DTXCID60283130, Q27106223 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C2)C1)C1CCCCC1 |
| Deep Smiles | COcccccc6OC)))))C=O)OCCCCCCC7)N5O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-hydroxy-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H21NO5 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)c1ccccc1 |
| Inchi Key | QKXIPWXFQDIWOM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | convoline |
| Esol Class | Soluble |
| Functional Groups | CN(C)O, cC(=O)OC, cOC |
| Compound Name | Convoline |
| Exact Mass | 307.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 307.34 |
| 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 |
| Inchi | InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Prostratus (Plant) Rel Props:Reference:ISBN:9788172362133