N-benzyl brucine

Ligand id: 332

Name: N-benzyl brucine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 48
Molecular weight 485.24
XLogP 3.35
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
(1S,11S,18S,20R,21R,22S)-17-benzyl-4,5-dimethoxy-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-17-ium
Synonyms
BNO
Database Links
CAS Registry No. 206535-74-2 (source: Scifinder)
ChEMBL Ligand CHEMBL343796
GtoPdb PubChem SID 135652694
PubChem CID 44358893
Search Google for chemical match using the InChIKey XFMQETLKDRNYRE-QIBSSCBHSA-N
Search Google for chemicals with the same backbone XFMQETLKDRNYRE
Search UniChem for chemical match using the InChIKey XFMQETLKDRNYRE-QIBSSCBHSA-N
Search UniChem for chemicals with the same backbone XFMQETLKDRNYRE