1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-9-ol
PubChem CID: 3756584
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| Compound Synonyms | Peganole, 36101-54-9, 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-ol, CHEMBL2165578, Peganol, SCHEMBL4111529, RDWJAMWCGSWTQS-UHFFFAOYSA-, LBA10154, BDBM50396003, STL565968, AKOS004111097, CCG-208366, NCGC00163606-01, AJ-738/21166017, SR-05000002297, SR-05000002297-2, InChI=1/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | OCNCCCC5=Ncc9cccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | C1CCC2NC3CCCN3CC2C1 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P81908, P06276, O42275, n.a. |
| Iupac Name | 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CN1CCCC1=N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDWJAMWCGSWTQS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.453 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.479 |
| Synonyms | peganol |
| Esol Class | Very soluble |
| Functional Groups | CC1=NccC(O)N1C |
| Compound Name | 1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 188.23 |
| 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 | -1.6013688571428573 |
| Inchi | InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2 |
| Smiles | C1CC2=NC3=CC=CC=C3C(N2C1)O |
| Nring | 3.0 |
| 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 Linaria Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all