Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3-hydroxy-, monohydrochloride
PubChem CID: 157315
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| Compound Synonyms | Vasicinone hydrochloride, 2,3-Dihydro-3-hydroxypyrrolo(2,1-b)quinazolin-9(1H)-one hydrochloride, 80039-73-2, Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3-hydroxy-, monohydrochloride, DTXSID101000929, 3-Hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one--hydrogen chloride (1/1) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC21 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | OCCCnc5ncccccc6c%10=O.Cl |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCCN21 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one, hydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H11ClN2O2 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCC2 |
| Inchi Key | OTGHVLOXEXHAKU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | vasicinone hydrochloride |
| Esol Class | Soluble |
| Functional Groups | CO, Cl, c=O, cn(c)C, cnc |
| Compound Name | Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3-hydroxy-, monohydrochloride |
| Exact Mass | 238.051 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.051 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 238.67 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H10N2O2.ClH/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15, /h1-4,9,14H,5-6H2, 1H |
| Smiles | C1CN2C(=NC3=CC=CC=C3C2=O)C1O.Cl |
| 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:9780387706375