Vasicoline
PubChem CID: 626005
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| Compound Synonyms | Vasicoline, Vasicolin, Benzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)-, 33903-13-8, N,N-Dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)aniline, Pyrrolo[2,1-b]quinazoline, benzenamine deriv., Pyrrolo(2,1-b)quinazoline, benzenamine deriv., Benzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo(2,1-b)quinazolin-3-yl)-, DTXSID601318440, N,N-Dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)aniline # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CC4CCCCC4CC32)CC1 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | CNcccccc6CCCNC5=Ncccccc6C%10)))))))))))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | C1CCC(C2CCN3CC4CCCCC4NC23)CC1 |
| Classyfire Subclass | Phenylpyrrolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)aniline |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21N3 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCN3Cc4ccccc4N=C23)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAEPCOKFKLLTED-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.074 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.391 |
| Synonyms | vasicoline |
| Esol Class | Soluble |
| Functional Groups | cN(C)C, cN=C(C)N(C)C |
| Compound Name | Vasicoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 291.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.174 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 291.4 |
| 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 | -3.6886039636363632 |
| Inchi | InChI=1S/C19H21N3/c1-21(2)18-10-6-4-8-15(18)16-11-12-22-13-14-7-3-5-9-17(14)20-19(16)22/h3-10,16H,11-13H2,1-2H3 |
| Smiles | CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3 |
| 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 - 3. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all