Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3,7-dihydroxy-, (3S)-
PubChem CID: 158720
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| Compound Synonyms | Vasicinolone, 84847-50-7, Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3,7-dihydroxy-, (3S)-, (3S)-3,7-dihydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one, DTXSID30233900, Vasicilone, (3S)-3,7-dihydroxy-2,3-dihydro-1H-pyrrolo(2,1-b)quinazolin-9-one, CHEMBL4205756, DTXCID20156391, HY-N1101, AKOS015999028, FS-9093, DA-78839, CS-0016389, (3S)-3,7-DIHYDROXY-1H,2H,3H-PYRROLO[2,1-B]QUINAZOLIN-9-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC21 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | Occcccc6)c=O)ncn6)[C@H]CC5))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCCN21 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,7-dihydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10N2O3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCC2 |
| Inchi Key | MKNHUAILAQZBTQ-VIFPVBQESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | vasicinolone |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cO, cn(c)C, cnc |
| Compound Name | Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3,7-dihydroxy-, (3S)- |
| Exact Mass | 218.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 218.21 |
| 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/C11H10N2O3/c14-6-1-2-8-7(5-6)11(16)13-4-3-9(15)10(13)12-8/h1-2,5,9,14-15H,3-4H2/t9-/m0/s1 |
| Smiles | C1CN2C(=NC3=C(C2=O)C=C(C=C3)O)[C@H]1O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
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