General Information of the Compound
Compound ID
CP0409624
Compound Name
1-{1-[2-Methoxy-4-(1-piperidin-4-yl-ethoxy)-benzoyl]-piperidin-4-yl}-1,4-dihydro-benzo[d][1,3]oxazin-2-one
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Structure
Formula
C28H35N3O5
Molecular Weight
493.604
Canonical SMILES
COc1cc(OC(C)C2CCNCC2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
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InChI
InChI=1S/C28H35N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-8,17,19-20,22,29H,9-16,18H2,1-2H3
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InChIKey
KQIHKLDDJJWHFE-UHFFFAOYSA-N
Physicochemical Property
logP
4.2235
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
80.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 19691006
ChEMBL ID
CHEMBL105960
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 73 nM
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