Brevicarine
PubChem CID: 5490034
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| Compound Synonyms | Brevicarine, 25978-39-6, Brevikarin, N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine, N,1-Dimethyl-9H-pyrido(3,4-b)indole-4-butanamine, DTXSID40180638, N-methyl-4-(1-methyl-9H-pyrido(3,4-b)indol-4-yl)butan-1-amine, CHEMBL1475048, SCHEMBL15228183, DTXCID80103129, CHEBI:182703, AKOS001581317, CCG-202806, NCGC00160349-01, 1-methyl-4-(4-methylaminobutyl)-beta-carboline, BRD-K23944048-001-01-9, N-METHYL-N-[4-(1-METHYL-9H-BETA-CARBOLIN-4-YL)BUTYL]AMINE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CNCCCCccnccc6cccccc6[nH]9)))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H21N3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Inchi Key | OMGIBPZQATWNBX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | brevicarine |
| Esol Class | Soluble |
| Functional Groups | CNC, c[nH]c, cnc |
| Compound Name | Brevicarine |
| Exact Mass | 267.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.174 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 267.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3 |
| Smiles | CC1=NC=C(C2=C1NC3=CC=CC=C32)CCCCNC |
| 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