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

C52H70N2O6 — CID 158328113

IUPAC1-[[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
SMILESCC1(C)CCC(Oc2ccc3cc(CN4CCC(C(=O)O)CC4)ccc3c2)CC1.CCOC(=O)C1CCN(Cc2ccc3cc(OC4CCC(C)(C)CC4)ccc3c2)CC1
InChIInChI=1S/C27H37NO3.C25H33NO3/c1-4-30-26(29)21-11-15-28(16-12-21)19-20-5-6-23-18-25(8-7-22(23)17-20)31-24-9-13-27(2,3)14-10-24;1-25(2)11-7-22(8-12-25)29-23-6-5-20-15-18(3-4-21(20)16-23)17-26-13-9-19(10-14-26)24(27)28/h5-8,17-18,21,24H,4,9-16,19H2,1-3H3;3-6,15-16,19,22H,7-14,17H2,1-2H3,(H,27,28)
InChIKeyGPQWYQIZDIEPFJ-UHFFFAOYSA-N
MW819.14 g/mol
LogP11.45
Rot. Bonds11

About 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

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 (PubChem CID 158328113) has the molecular formula C52H70N2O6 and a molecular weight of 819.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID158328113
Molecular FormulaC52H70N2O6
Molecular Weight819.14 g/mol
Exact Mass818.52
IUPAC Name1-[[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
SMILESCC1(C)CCC(Oc2ccc3cc(CN4CCC(C(=O)O)CC4)ccc3c2)CC1.CCOC(=O)C1CCN(Cc2ccc3cc(OC4CCC(C)(C)CC4)ccc3c2)CC1
InChIInChI=1S/C27H37NO3.C25H33NO3/c1-4-30-26(29)21-11-15-28(16-12-21)19-20-5-6-23-18-25(8-7-22(23)17-20)31-24-9-13-27(2,3)14-10-24;1-25(2)11-7-22(8-12-25)29-23-6-5-20-15-18(3-4-21(20)16-23)17-26-13-9-19(10-14-26)24(27)28/h5-8,17-18,21,24H,4,9-16,19H2,1-3H3;3-6,15-16,19,22H,7-14,17H2,1-2H3,(H,27,28)
InChIKeyGPQWYQIZDIEPFJ-UHFFFAOYSA-N
XLogP11.45
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.14
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
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
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
[6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]naphthalen-2-yl]oxidanium
CID 140661185
ethyl 1-[[6-(2-bicyclo[2.2.1]heptanyloxy)naphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 146183495
cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
CID 129407122
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
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
ethyl 1-[[6-(5-methyl-2-propan-2-ylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 77466388
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
CID 66926766
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate
CID 159481087
ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 159731859

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCC(Oc2ccc3cc(CN4CCC(C(=O)O)CC4)ccc3c2)CC1.CCOC(=O)C1CCN(Cc2ccc3cc(OC4CCC(C)(C)CC4)ccc3c2)CC1.
What is the InChIKey of 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?
The InChIKey is GPQWYQIZDIEPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3.C25H33NO3/c1-4-30-26(29)21-11-15-28(16-12-21)19-20-5-6-23-18-25(8-7-22(23)17-20)31-24-9-13-27(2,3)14-10-24;1-25(2)11-7-22(8-12-25)29-23-6-5-20-15-18(3-4-21(20)16-23)17-26-13-9-19(10-14-26)24(27)28/h5-8,17-18,21,24H,4,9-16,19H2,1-3H3;3-6,15-16,19,22H,7-14,17H2,1-2H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 819.14 g/mol, XLogP of 11.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158328113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).