methyl 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)amino]benzoate
PubChem CID: 9997066
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C(CC3CCCCC3)CCC12 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | COC=O)cccccc6NCCCnc5ncccccc6c%10=O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C(NC3CCCCC3)CCN12 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)amino]benzoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17N3O3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCC2Nc1ccccc1 |
| Inchi Key | XROLSYQINIGIQK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | vasnetine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(=O)OC, cNC, cn(c)C, cnc |
| Compound Name | methyl 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)amino]benzoate |
| Exact Mass | 335.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.127 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 335.4 |
| 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/C19H17N3O3/c1-25-19(24)13-7-3-5-9-15(13)20-16-10-11-22-17(16)21-14-8-4-2-6-12(14)18(22)23/h2-9,16,20H,10-11H2,1H3 |
| Smiles | COC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=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:9788172362089