ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid

C58H68N4O6 — CID 160684392

IUPACethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCN(Cc2ccc3cc(OC4CCC(c5ccccc5)CC4)ccc3n2)CC1.O=C(O)C1CCN(Cc2ccc3cc(OC4CCC(c5ccccc5)CC4)ccc3n2)CC1
InChIInChI=1S/C30H36N2O3.C28H32N2O3/c1-2-34-30(33)24-16-18-32(19-17-24)21-26-11-8-25-20-28(14-15-29(25)31-26)35-27-12-9-23(10-13-27)22-6-4-3-5-7-22;31-28(32)22-14-16-30(17-15-22)19-24-9-6-23-18-26(12-13-27(23)29-24)33-25-10-7-21(8-11-25)20-4-2-1-3-5-20/h3-8,11,14-15,20,23-24,27H,2,9-10,12-13,16-19,21H2,1H3;1-6,9,12-13,18,21-22,25H,7-8,10-11,14-17,19H2,(H,31,32)
InChIKeyROOJECAUBISIRD-UHFFFAOYSA-N
MW917.20 g/mol
LogP11.75
Rot. Bonds13

About ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid

ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 160684392) has the molecular formula C58H68N4O6 and a molecular weight of 917.20 g/mol. Its IUPAC name is ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID160684392
Molecular FormulaC58H68N4O6
Molecular Weight917.20 g/mol
Exact Mass916.51
IUPAC Nameethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCN(Cc2ccc3cc(OC4CCC(c5ccccc5)CC4)ccc3n2)CC1.O=C(O)C1CCN(Cc2ccc3cc(OC4CCC(c5ccccc5)CC4)ccc3n2)CC1
InChIInChI=1S/C30H36N2O3.C28H32N2O3/c1-2-34-30(33)24-16-18-32(19-17-24)21-26-11-8-25-20-28(14-15-29(25)31-26)35-27-12-9-23(10-13-27)22-6-4-3-5-7-22;31-28(32)22-14-16-30(17-15-22)19-24-9-6-23-18-26(12-13-27(23)29-24)33-25-10-7-21(8-11-25)20-4-2-1-3-5-20/h3-8,11,14-15,20,23-24,27H,2,9-10,12-13,16-19,21H2,1H3;1-6,9,12-13,18,21-22,25H,7-8,10-11,14-17,19H2,(H,31,32)
InChIKeyROOJECAUBISIRD-UHFFFAOYSA-N
XLogP11.75
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.20
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[[6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid
CID 158808959
lithium;ethyl 1-[[6-(4-phenylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydroxide
CID 159998730
1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 158328113
[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate
CID 122471506
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]piperidine-4-carboxylic acid;ethyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]piperidine-4-carboxylate;methane
CID 159452323
1-[[7-(4-tert-butylcyclohexyl)oxy-1,8-naphthyridin-2-yl]methyl]piperidine-4-carboxylic acid
CID 172739912
ethyl 1-(6-methoxyquinolin-2-yl)piperidine-4-carboxylate
CID 141431671
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292615
1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid
CID 70497455
ethyl 1-[[6-[3-[1-[[6-(4-propan-2-ylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carbonyl]oxycyclobutyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 146183463

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid (CID 160684392) is ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid is CCOC(=O)C1CCN(Cc2ccc3cc(OC4CCC(c5ccccc5)CC4)ccc3n2)CC1.O=C(O)C1CCN(Cc2ccc3cc(OC4CCC(c5ccccc5)CC4)ccc3n2)CC1.
What is the InChIKey of ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is ROOJECAUBISIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3.C28H32N2O3/c1-2-34-30(33)24-16-18-32(19-17-24)21-26-11-8-25-20-28(14-15-29(25)31-26)35-27-12-9-23(10-13-27)22-6-4-3-5-7-22;31-28(32)22-14-16-30(17-15-22)19-24-9-6-23-18-26(12-13-27(23)29-24)33-25-10-7-21(8-11-25)20-4-2-1-3-5-20/h3-8,11,14-15,20,23-24,27H,2,9-10,12-13,16-19,21H2,1H3;1-6,9,12-13,18,21-22,25H,7-8,10-11,14-17,19H2,(H,31,32).
What are the key properties of ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid?
ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 917.20 g/mol, XLogP of 11.75, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 160684392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).