E913   

GtoPdb Ligand ID: 3500

Synonyms: E 913 | E-913
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 71.11
Molecular weight 483.31
XLogP 4.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2
Isomeric SMILES CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2
InChI InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
InChI Key VBONNDPACFTZMX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-7-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
Synonyms
E 913 | E-913
Database Links
CAS Registry No. 342394-93-8 (source: Scifinder)
ChEMBL Ligand CHEMBL1196395
GtoPdb PubChem SID 178100487
PubChem CID 491774
Search Google for chemical match using the InChIKey VBONNDPACFTZMX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VBONNDPACFTZMX
Search UniChem for chemical match using the InChIKey VBONNDPACFTZMX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VBONNDPACFTZMX