General Information of the Compound
| Compound ID |
CP0424938
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-Benzyl-1-{6-[3-(3-cyano-phenyl)-ureido]-benzo[1,3]dioxol-5-ylmethyl}-1-methyl-piperidinium; iodide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H31IN4O3
|
||||||||||||||||||
| Molecular Weight |
610.496
|
||||||||||||||||||
| Canonical SMILES |
[I-].C[N+]1(Cc2cc3OCOc3cc2NC(=O)Nc2cccc(c2)C#N)CCC(Cc2ccccc2)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H30N4O3.HI/c1-33(12-10-22(11-13-33)14-21-6-3-2-4-7-21)19-24-16-27-28(36-20-35-27)17-26(24)32-29(34)31-25-9-5-8-23(15-25)18-30;/h2-9,15-17,22H,10-14,19-20H2,1H3,(H-,31,32,34);1H
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZZNIUCGWZFSFNF-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound