Brevicolline
PubChem CID: 5281361
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| Compound Synonyms | Brevicolline, 20069-02-7, 1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole, C09083, AC1NQYDZ, SureCN13017534, CHEBI:3174, SCHEMBL13017534, DTXSID10942088, Q27105973, 1-methyl-4-(1-methylpyrrolidin-2-yl)-9H-pyrido[3,4-b]indole |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 31.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC3CC4CCCCC4C32)C1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CNCCC[C@H]5ccnccc6cccccc6[nH]9)))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CNC(C2CNCC3NC4CCCCC4C32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19N3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cncc(C3CCCN3)c12 |
| Inchi Key | DIZAFWUMCZPYGF-HNNXBMFYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | brevicolline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c[nH]c, cnc |
| Compound Name | Brevicolline |
| Exact Mass | 265.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 265.158 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 265.35 |
| 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/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t15-/m0/s1 |
| Smiles | CC1=NC=C(C2=C1NC3=CC=CC=C32)[C@@H]4CCCN4C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Longus (Plant) Rel Props:Reference:ISBN:9788185042145