4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

C27H36N2O3 — CID 73052163

IUPAC4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCC1CCC(Oc2ccc3nc(CNC45CCC(C(=O)O)(CC4)CC5)ccc3c2)CC1
InChIInChI=1S/C27H36N2O3/c1-2-19-3-7-22(8-4-19)32-23-9-10-24-20(17-23)5-6-21(29-24)18-28-27-14-11-26(12-15-27,13-16-27)25(30)31/h5-6,9-10,17,19,22,28H,2-4,7-8,11-16,18H2,1H3,(H,30,31)
InChIKeyHYAQXMLCUKGELI-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.85
Rot. Bonds7

About 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 73052163) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID73052163
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCC1CCC(Oc2ccc3nc(CNC45CCC(C(=O)O)(CC4)CC5)ccc3c2)CC1
InChIInChI=1S/C27H36N2O3/c1-2-19-3-7-22(8-4-19)32-23-9-10-24-20(17-23)5-6-21(29-24)18-28-27-14-11-26(12-15-27,13-16-27)25(30)31/h5-6,9-10,17,19,22,28H,2-4,7-8,11-16,18H2,1H3,(H,30,31)
InChIKeyHYAQXMLCUKGELI-UHFFFAOYSA-N
XLogP5.85
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 73052163) is 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is CCC1CCC(Oc2ccc3nc(CNC45CCC(C(=O)O)(CC4)CC5)ccc3c2)CC1.
What is the InChIKey of 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is HYAQXMLCUKGELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-2-19-3-7-22(8-4-19)32-23-9-10-24-20(17-23)5-6-21(29-24)18-28-27-14-11-26(12-15-27,13-16-27)25(30)31/h5-6,9-10,17,19,22,28H,2-4,7-8,11-16,18H2,1H3,(H,30,31).
What are the key properties of 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 436.60 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 73052163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).