Peganine
PubChem CID: 442929
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| Compound Synonyms | Vasicine, Peganine, (3R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol, 18549-38-7, CHEBI:7949, AKOS006290041, Peganine (hydrochloride), AC1L9DO5, CTK0A4496, (+)-peganine, Peganine ((+)-Vascine, (+-)-VASICINE, CHEMBL1456364, STOCK1N-54068, DTXSID90332009, Quinazoline alkaloid derivative 1, MolPort-002-506-916, (R)-1,2,3,9-TETRAHYDRO-PYRROLO[2,1-B]QUINAZOLIN-3-OL, NCGC00163661-01, NS00094848, SR-05000002177, SR-05000002177-2, (3R)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-ol, Q27107634, (3r)-1,2,3,9-tetrahydropyrrolo-[2,1-b]quinazolin-3-ol |
|---|---|
| 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 | O[C@@H]CCNC5=Ncccccc6C%10 |
| 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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol |
| 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 |
| Inchi Key | YIICVSCAKJMMDJ-SNVBAGLBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | l-peganine, peganine, vasicine, vasicine (peganine), vasicine(peganine) |
| Esol Class | Very soluble |
| Functional Groups | CO, cN=C(C)N(C)C |
| Compound Name | Peganine |
| 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 |
| Inchi | InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1 |
| Smiles | C1CN2CC3=CC=CC=C3N=C2[C@@H]1O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
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