[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate

C26H36N2O4 — CID 122471506

IUPAC[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate
SMILESCC(C)(C)C1CCC(Oc2ccc3nc(CN4CCC(OC(=O)O)CC4)ccc3c2)CC1
InChIInChI=1S/C26H36N2O4/c1-26(2,3)19-5-8-21(9-6-19)31-23-10-11-24-18(16-23)4-7-20(27-24)17-28-14-12-22(13-15-28)32-25(29)30/h4,7,10-11,16,19,21-22H,5-6,8-9,12-15,17H2,1-3H3,(H,29,30)
InChIKeyYQQUBMNXHCIIFP-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.88
Rot. Bonds5

About [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate

[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 122471506) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate
PubChem CID122471506
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate
SMILESCC(C)(C)C1CCC(Oc2ccc3nc(CN4CCC(OC(=O)O)CC4)ccc3c2)CC1
InChIInChI=1S/C26H36N2O4/c1-26(2,3)19-5-8-21(9-6-19)31-23-10-11-24-18(16-23)4-7-20(27-24)17-28-14-12-22(13-15-28)32-25(29)30/h4,7,10-11,16,19,21-22H,5-6,8-9,12-15,17H2,1-3H3,(H,29,30)
InChIKeyYQQUBMNXHCIIFP-UHFFFAOYSA-N
XLogP5.88
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate (CID 122471506) is [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate is CC(C)(C)C1CCC(Oc2ccc3nc(CN4CCC(OC(=O)O)CC4)ccc3c2)CC1.
What is the InChIKey of [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is YQQUBMNXHCIIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-26(2,3)19-5-8-21(9-6-19)31-23-10-11-24-18(16-23)4-7-20(27-24)17-28-14-12-22(13-15-28)32-25(29)30/h4,7,10-11,16,19,21-22H,5-6,8-9,12-15,17H2,1-3H3,(H,29,30).
What are the key properties of [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate?
[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 440.58 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 122471506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).