Anisotine
PubChem CID: 442884
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| Compound Synonyms | Anisotine, 16688-19-0, methyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)benzoate, DTXSID90331991, C10639, AC1L9DKT, methyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo(2,1-b)quinazolin-3-yl)benzoate, Methyl 2-(methylamino)-5-((3R)-9-oxo-1H,2H,3H,9H-pyrrolo(2,1-b)quinazolin-3-yl)benzoic acid, Methyl 2-(methylamino)-5-[(3R)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl]benzoic acid, CHEBI:2738, DTXCID70283085, Q27105793 |
|---|---|
| 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(C3CCCCC3)CCC12 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | COC=O)cccccc6NC)))))CCCnc5ncccccc6c%10=O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C(C3CCCCC3)CCN12 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19N3O3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCC2c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZKRWTVMKFSFSG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -4.965 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.418 |
| Synonyms | anisotine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(=O)OC, cNC, cn(c)C, cnc |
| Compound Name | Anisotine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 349.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.143 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 349.4 |
| 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 | -4.969602615384616 |
| Inchi | InChI=1S/C20H19N3O3/c1-21-16-8-7-12(11-15(16)20(25)26-2)13-9-10-23-18(13)22-17-6-4-3-5-14(17)19(23)24/h3-8,11,13,21H,9-10H2,1-2H3 |
| Smiles | CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC |
| 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