N-Acetylnornuciferine
PubChem CID: 101630664
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| Compound Synonyms | N-Acetylnornuciferine, 1-((6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-6-yl)ethanone, 1-[(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]ethanone, CHEMBL4850108, AKOS040735453, 1942-03-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| 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 | COccOC))cccc6-cccccc6C[C@H]%10NCC%14))C=O)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Inchi Key | DSYUERSKJXONOW-MRXNPFEDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | n-acetylnornuciferine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, cOC |
| Compound Name | N-Acetylnornuciferine |
| Exact Mass | 323.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 323.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H21NO3/c1-12(22)21-9-8-14-11-17(23-2)20(24-3)19-15-7-5-4-6-13(15)10-16(21)18(14)19/h4-7,11,16H,8-10H2,1-3H3/t16-/m1/s1 |
| Smiles | CC(=O)N1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
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