Methyl 20-methyl-8,16-diazahexacyclo[10.6.1.112,18.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
PubChem CID: 24190768
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| Compound Synonyms | Vindolinine, hydrochloride, NSC114348, CHEMBL1980833, NSC-114348 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC34CCCC5CC(C3)C12C54 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)CCCC=CCNC6CC%10Ncc5cccc6))))))))CC9C))C5.Cl |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC34CCCN5CC(C3)C12C54 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 20-methyl-8,16-diazahexacyclo[10.6.1.112,18.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate, hydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H25ClN2O2 |
| Scaffold Graph Node Bond Level | C1=CC23CCC4Nc5ccccc5C45C(CN(C1)C25)C3 |
| Inchi Key | NLXUZHWMDFTHOU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | vindolinine hydrochloride |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CN(C)C, COC(C)=O, Cl, cNC |
| Compound Name | Methyl 20-methyl-8,16-diazahexacyclo[10.6.1.112,18.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate, hydrochloride |
| Exact Mass | 372.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.16 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.9 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O2.ClH/c1-12-15-11-23-9-5-8-20(12)10-13(18(24)25-2)17-21(15,19(20)23)14-6-3-4-7-16(14)22-17, /h3-8,12-13,15,17,19,22H,9-11H2,1-2H3, 1H |
| Smiles | CC1C2CN3CC=CC14C3C25C(C(C4)C(=O)OC)NC6=CC=CC=C56.Cl |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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