1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate

C58H76N4O6 — CID 158757199

IUPAC1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate
SMILESCCC1CCC(Oc2ccc3ccc(C(CC)N4CCC(C(=O)O)CC4)cc3c2C#N)CC1.CCOC(=O)C1CCN(C(CC)c2ccc3ccc(OC4CCC(CC)CC4)c(C#N)c3c2)CC1
InChIInChI=1S/C30H40N2O3.C28H36N2O3/c1-4-21-7-12-25(13-8-21)35-29-14-11-22-9-10-24(19-26(22)27(29)20-31)28(5-2)32-17-15-23(16-18-32)30(33)34-6-3;1-3-19-5-10-23(11-6-19)33-27-12-9-20-7-8-22(17-24(20)25(27)18-29)26(4-2)30-15-13-21(14-16-30)28(31)32/h9-11,14,19,21,23,25,28H,4-8,12-13,15-18H2,1-3H3;7-9,12,17,19,21,23,26H,3-6,10-11,13-16H2,1-2H3,(H,31,32)
InChIKeyIOFIEYAXIMAJKX-UHFFFAOYSA-N
MW925.27 g/mol
LogP13.09
Rot. Bonds15

About 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate

1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate (PubChem CID 158757199) has the molecular formula C58H76N4O6 and a molecular weight of 925.27 g/mol. Its IUPAC name is 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate
PubChem CID158757199
Molecular FormulaC58H76N4O6
Molecular Weight925.27 g/mol
Exact Mass924.58
IUPAC Name1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate
SMILESCCC1CCC(Oc2ccc3ccc(C(CC)N4CCC(C(=O)O)CC4)cc3c2C#N)CC1.CCOC(=O)C1CCN(C(CC)c2ccc3ccc(OC4CCC(CC)CC4)c(C#N)c3c2)CC1
InChIInChI=1S/C30H40N2O3.C28H36N2O3/c1-4-21-7-12-25(13-8-21)35-29-14-11-22-9-10-24(19-26(22)27(29)20-31)28(5-2)32-17-15-23(16-18-32)30(33)34-6-3;1-3-19-5-10-23(11-6-19)33-27-12-9-20-7-8-22(17-24(20)25(27)18-29)26(4-2)30-15-13-21(14-16-30)28(31)32/h9-11,14,19,21,23,25,28H,4-8,12-13,15-18H2,1-3H3;7-9,12,17,19,21,23,26H,3-6,10-11,13-16H2,1-2H3,(H,31,32)
InChIKeyIOFIEYAXIMAJKX-UHFFFAOYSA-N
XLogP13.09
TPSA136.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.27
LogP ≤ 513.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile
CID 90051578
1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine
CID 141401078
8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027491
9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051420
4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 162059372
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
2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
CID 123688604
1-[1-(4-ethylphenyl)propyl]piperidine-4-carboxylic acid
CID 5196353
8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90025842
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
8-[2-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027493
ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate
CID 84756737

Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate?
The IUPAC name of 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate (CID 158757199) is 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate is CCC1CCC(Oc2ccc3ccc(C(CC)N4CCC(C(=O)O)CC4)cc3c2C#N)CC1.CCOC(=O)C1CCN(C(CC)c2ccc3ccc(OC4CCC(CC)CC4)c(C#N)c3c2)CC1.
What is the InChIKey of 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate?
The InChIKey is IOFIEYAXIMAJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3.C28H36N2O3/c1-4-21-7-12-25(13-8-21)35-29-14-11-22-9-10-24(19-26(22)27(29)20-31)28(5-2)32-17-15-23(16-18-32)30(33)34-6-3;1-3-19-5-10-23(11-6-19)33-27-12-9-20-7-8-22(17-24(20)25(27)18-29)26(4-2)30-15-13-21(14-16-30)28(31)32/h9-11,14,19,21,23,25,28H,4-8,12-13,15-18H2,1-3H3;7-9,12,17,19,21,23,26H,3-6,10-11,13-16H2,1-2H3,(H,31,32).
What are the key properties of 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate?
1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate has a molecular weight of 925.27 g/mol, XLogP of 13.09, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 158757199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).