(3R)-3-[2-(dimethylamino)phenyl]-3-hydroxy-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID: 101995827
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C(C3CCCCC3)CCC12 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | CNcccccc6[C@]O)CCnc5ncccccc6c%10=O))))))))))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C(C3CCCCC3)CCN12 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-[2-(dimethylamino)phenyl]-3-hydroxy-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19N3O2 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCC2c1ccccc1 |
| Inchi Key | MVNPGYCURAKAPD-LJQANCHMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | desmethoxyaniflorine |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cN(C)C, cn(c)C, cnc |
| Compound Name | (3R)-3-[2-(dimethylamino)phenyl]-3-hydroxy-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one |
| Exact Mass | 321.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.148 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 321.4 |
| 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/C19H19N3O2/c1-21(2)16-10-6-4-8-14(16)19(24)11-12-22-17(23)13-7-3-5-9-15(13)20-18(19)22/h3-10,24H,11-12H2,1-2H3/t19-/m1/s1 |
| Smiles | CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=CC=CC=C4C3=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
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