General Information of the Compound
Compound ID
CP0441049
Compound Name
1-[3-(4-cyclooctylpiperazin-1-yl)propanoyl]-N,N-dimethyl-2,3-dihydroindole-2-carboxamide
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Structure
Formula
C26H40N4O2
Molecular Weight
440.632
Canonical SMILES
CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(CC1)C1CCCCCCC1
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InChI
InChI=1S/C26H40N4O2/c1-27(2)26(32)24-20-21-10-8-9-13-23(21)30(24)25(31)14-15-28-16-18-29(19-17-28)22-11-6-4-3-5-7-12-22/h8-10,13,22,24H,3-7,11-12,14-20H2,1-2H3
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InChIKey
DXAIDZQYIDEULO-UHFFFAOYSA-N
Physicochemical Property
logP
3.1531
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
47.1
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
32

"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).

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PubChem ID
CID: 70688696
SID: 163461063
ChEMBL ID
CHEMBL2064151
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
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 250 nM
   TI
   LI
   LO
   TS