Methyl 2-(methylamino)-5-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)benzoate
PubChem CID: 5316460
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CC4CCCCC4CC32)CC1 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | COC=O)cccccc6NC)))))CCCNC5=Ncccccc6C%10 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | C1CCC(C2CCN3CC4CCCCC4NC23)CC1 |
| Classyfire Subclass | Phenylpyrrolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(methylamino)-5-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21N3O2 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCN3Cc4ccccc4N=C23)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYHHGHQLVKQIQK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -4.86 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.274 |
| Synonyms | adhatodine |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cN=C(C)N(C)C, cNC |
| Compound Name | Methyl 2-(methylamino)-5-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 335.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 335.4 |
| 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 | -3.9511234 |
| Inchi | InChI=1S/C20H21N3O2/c1-21-18-8-7-13(11-16(18)20(24)25-2)15-9-10-23-12-14-5-3-4-6-17(14)22-19(15)23/h3-8,11,15,21H,9-10,12H2,1-2H3 |
| Smiles | CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3)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