1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride

C28H32ClN3O5 — CID 67545695

IUPAC1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(C(=O)O)CCCN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIInChI=1S/C28H31N3O5.ClH/c32-26(33)28(27(34)35)15-4-16-31(18-28)17-19-7-9-22(10-8-19)24-29-25(36-30-24)23-13-11-21(12-14-23)20-5-2-1-3-6-20;/h7-14,20H,1-6,15-18H2,(H,32,33)(H,34,35);1H
InChIKeyGASPSXMDDMWNJS-UHFFFAOYSA-N
MW526.03 g/mol
LogP5.62
Rot. Bonds7

About 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride

1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride (PubChem CID 67545695) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride
PubChem CID67545695
Molecular FormulaC28H32ClN3O5
Molecular Weight526.03 g/mol
Exact Mass525.20
IUPAC Name1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(C(=O)O)CCCN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIInChI=1S/C28H31N3O5.ClH/c32-26(33)28(27(34)35)15-4-16-31(18-28)17-19-7-9-22(10-8-19)24-29-25(36-30-24)23-13-11-21(12-14-23)20-5-2-1-3-6-20;/h7-14,20H,1-6,15-18H2,(H,32,33)(H,34,35);1H
InChIKeyGASPSXMDDMWNJS-UHFFFAOYSA-N
XLogP5.62
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;diethyl 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylate
CID 158213137
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
CID 25123396
1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid
CID 68524488
4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25127693
[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450361
[4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450438
1-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851270
5-(4-cyclohexylphenyl)-3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole
CID 59657734
[4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450339
[4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450345
5-(4-cyclohexylphenyl)-3-(5-methylfuran-2-yl)-1,2,4-oxadiazole
CID 91486153
[1-[(4-cyclopentylphenyl)methyl]-3-fluoropyrrolidin-3-yl]methanol
CID 126813375

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride?
The IUPAC name of 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride (CID 67545695) is 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride?
The canonical SMILES for 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride is Cl.O=C(O)C1(C(=O)O)CCCN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1.
What is the InChIKey of 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride?
The InChIKey is GASPSXMDDMWNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5.ClH/c32-26(33)28(27(34)35)15-4-16-31(18-28)17-19-7-9-22(10-8-19)24-29-25(36-30-24)23-13-11-21(12-14-23)20-5-2-1-3-6-20;/h7-14,20H,1-6,15-18H2,(H,32,33)(H,34,35);1H.
What are the key properties of 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride?
1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride has a molecular weight of 526.03 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 67545695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).