(3R)-3-hydroxy-7-methoxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID: 101995828
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC21 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | COcccccc6)c=O)ncn6)[C@@H]CC5))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCCN21 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-hydroxy-7-methoxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12N2O3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCC2 |
| Inchi Key | MLGIKNSFMKMAAB-SNVBAGLBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 7-methoxyvasicinone |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cOC, cn(c)C, cnc |
| Compound Name | (3R)-3-hydroxy-7-methoxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one |
| Exact Mass | 232.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.085 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| 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/C12H12N2O3/c1-17-7-2-3-9-8(6-7)12(16)14-5-4-10(15)11(14)13-9/h2-3,6,10,15H,4-5H2,1H3/t10-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)N=C3[C@@H](CCN3C2=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Adhatoda (Plant) Rel Props:Reference:ISBN:9770972795006