compound 2b-1 [PMID: 12614873]

Ligand id: 3696

Name: compound 2b-1 [PMID: 12614873]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 87.9
Molecular weight 584.37
XLogP 6.08
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-N-[1-(cyclononen-1-ylmethyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
Database Links
PubChem CID 73755059
Search Google for chemical match using the InChIKey AAPRNHKWNGDTOT-UXYOARKHSA-N
Search Google for chemicals with the same backbone AAPRNHKWNGDTOT
Search UniChem for chemical match using the InChIKey AAPRNHKWNGDTOT-UXYOARKHSA-N
Search UniChem for chemicals with the same backbone AAPRNHKWNGDTOT
Comments
The reference states that the chiral specification for carbon 9 was not determined. The structure shown here does not specify stereochemistry at carbon 9; however, the authors indicate it would be in either the R or S configuration.