Pyrrolo[2,1-b]quinazolin-9(1H)-one, 3-[2-(dimethylamino)phenyl]-2,3-dihydro-
PubChem CID: 627712
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| Compound Synonyms | Vasicolinone, Vasicolinon, 33903-15-0, ADHMTMIOMYKZHH-UHFFFAOYSA-N, Pyrrolo[2,1-b]quinazolin-9(1H)-one, 3-[2-(dimethylamino)phenyl]-2,3-dihydro-, DB-262065, 3-[2-(Dimethylamino)phenyl ]-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1h)-one, 3-[2-(Dimethylamino)phenyl]-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C(C3CCCCC3)CCC12 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | CNcccccc6CCCnc5ncccccc6c%10=O))))))))))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C(C3CCCCC3)CCN12 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-(dimethylamino)phenyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19N3O |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCC2c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADHMTMIOMYKZHH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.401 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.69 |
| Synonyms | vasicolinone |
| Esol Class | Soluble |
| Functional Groups | c=O, cN(C)C, cn(c)C, cnc |
| Compound Name | Pyrrolo[2,1-b]quinazolin-9(1H)-one, 3-[2-(dimethylamino)phenyl]-2,3-dihydro- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.153 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 305.4 |
| 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 |
| Esol | -4.724344808695652 |
| Inchi | InChI=1S/C19H19N3O/c1-21(2)17-10-6-4-7-13(17)14-11-12-22-18(14)20-16-9-5-3-8-15(16)19(22)23/h3-10,14H,11-12H2,1-2H3 |
| Smiles | CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3=O |
| Nring | 4.0 |
| 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 Adhatoda Vasica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Justicia Adhatoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all