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

C29H40N2O3 — CID 73052786

IUPAC4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3nc(CNC45CCC(C(=O)O)(CC4)CC5)ccc3c2)CC1
InChIInChI=1S/C29H40N2O3/c1-27(2,3)21-5-8-23(9-6-21)34-24-10-11-25-20(18-24)4-7-22(31-25)19-30-29-15-12-28(13-16-29,14-17-29)26(32)33/h4,7,10-11,18,21,23,30H,5-6,8-9,12-17,19H2,1-3H3,(H,32,33)
InChIKeyGPCYWMROCZLECL-UHFFFAOYSA-N
MW464.65 g/mol
LogP6.49
Rot. Bonds6

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

4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 73052786) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID73052786
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3nc(CNC45CCC(C(=O)O)(CC4)CC5)ccc3c2)CC1
InChIInChI=1S/C29H40N2O3/c1-27(2,3)21-5-8-23(9-6-21)34-24-10-11-25-20(18-24)4-7-22(31-25)19-30-29-15-12-28(13-16-29,14-17-29)26(32)33/h4,7,10-11,18,21,23,30H,5-6,8-9,12-17,19H2,1-3H3,(H,32,33)
InChIKeyGPCYWMROCZLECL-UHFFFAOYSA-N
XLogP6.49
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 73052786) is 4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is CC(C)(C)C1CCC(Oc2ccc3nc(CNC45CCC(C(=O)O)(CC4)CC5)ccc3c2)CC1.
What is the InChIKey of 4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is GPCYWMROCZLECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-27(2,3)21-5-8-23(9-6-21)34-24-10-11-25-20(18-24)4-7-22(31-25)19-30-29-15-12-28(13-16-29,14-17-29)26(32)33/h4,7,10-11,18,21,23,30H,5-6,8-9,12-17,19H2,1-3H3,(H,32,33).
What are the key properties of 4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 464.65 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 73052786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).