Aporphine
PubChem CID: 114911
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| Compound Synonyms | Aporphine, 478-57-9, UNII-13NS2KTD6H, 13NS2KTD6H, 6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline, 4H-Dibenzo[de,g]quinoline,5,6,6a,7-tetrahydro-6-methyl-, 6-METHYLNORAPORPHINE, (+/-)-APORPHINE, APORPHINE, (+/-)-, CHEBI:35643, DTXSID80895017, 5,6,6a,7-tetrahydro-6-methyl-4H-Dibenzo(de,g)quinoline, 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-6-methyl-, 6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline, SCHEMBL59765, BZKUYNBAFQJRDM-UHFFFAOYSA-N, DTXCID801324576, Q4780565 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 3.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | CNCCccC6Ccccccc6-c%10ccc%14 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H17N |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Inchi Key | BZKUYNBAFQJRDM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline, Aporphine, (+-)-isomer, Aporphine hydrobromde, (+-)-isomer, aporphine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C |
| Compound Name | Aporphine |
| Kingdom | Organic compounds |
| Exact Mass | 235.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 235.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 235.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3 |
| Smiles | CN1CCC2=C3C1CC4=CC=CC=C4C3=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aporphines |
| Np Classifier Superclass | Tyrosine alkaloids |
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