Convolamine
PubChem CID: 420422
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| Compound Synonyms | Convolamine, 500-56-1, (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate, Convolvamine, DTXSID50329455, C10854, AC1L9JO6, (8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3,4-dimethoxybenzoate, CTK4J2017, CHEBI:3868, (8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL) 3,4-DIMETHOXYBENZOATE, DTXCID30280555, AAA50056, AKOS040734831, AG-F-67775, CCG-208382, Q27106222, Convolamine [(1R,5S)-8-methyl-8-azabicyclo[3,2,1]octan-3-yl]3,4-dimethoxybenzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C2)C1)C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | COcccccc6OC)))))C=O)OCCCCCCC7)N5C |
| 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 | 388.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H23NO4 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)c1ccccc1 |
| Inchi Key | AEFPCFUCFQBXDQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | convolamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cC(=O)OC, cOC |
| Compound Name | Convolamine |
| Exact Mass | 305.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 305.4 |
| 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/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3 |
| Smiles | CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Prostratus (Plant) Rel Props:Reference:ISBN:9788172362133