1-(1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-9-yl)propan-2-one
PubChem CID: 10955323
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | CC=O)CCNCCCC5=Ncc9cccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | C1CCC2NC3CCCN3CC2C1 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-yl)propan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CN1CCCC1=N2 |
| Inchi Key | YMTAZHNVFUVLKW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | deoxypeganidine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, cN=C(C)N(C)C |
| Compound Name | 1-(1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-9-yl)propan-2-one |
| Exact Mass | 228.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.29 |
| 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/C14H16N2O/c1-10(17)9-13-11-5-2-3-6-12(11)15-14-7-4-8-16(13)14/h2-3,5-6,13H,4,7-9H2,1H3 |
| Smiles | CC(=O)CC1C2=CC=CC=C2N=C3N1CCC3 |
| 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 Peganum Harmala (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084