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

C60H70N6O10 — CID 158213137

IUPAC1-[[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
SMILESCCOC(=O)C1(C(=O)OCC)CCCN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1.O=C(O)C1(C(=O)O)CCCN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIInChI=1S/C32H39N3O5.C28H31N3O5/c1-3-38-30(36)32(31(37)39-4-2)19-8-20-35(22-32)21-23-11-13-26(14-12-23)28-33-29(40-34-28)27-17-15-25(16-18-27)24-9-6-5-7-10-24;32-26(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/h11-18,24H,3-10,19-22H2,1-2H3;7-14,20H,1-6,15-18H2,(H,32,33)(H,34,35)
InChIKeyGCHZADHEXOHOBK-UHFFFAOYSA-N
MW1035.25 g/mol
LogP11.36
Rot. Bonds16

About 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

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 (PubChem CID 158213137) has the molecular formula C60H70N6O10 and a molecular weight of 1035.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID158213137
Molecular FormulaC60H70N6O10
Molecular Weight1035.25 g/mol
Exact Mass1034.52
IUPAC Name1-[[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
SMILESCCOC(=O)C1(C(=O)OCC)CCCN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1.O=C(O)C1(C(=O)O)CCCN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIInChI=1S/C32H39N3O5.C28H31N3O5/c1-3-38-30(36)32(31(37)39-4-2)19-8-20-35(22-32)21-23-11-13-26(14-12-23)28-33-29(40-34-28)27-17-15-25(16-18-27)24-9-6-5-7-10-24;32-26(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/h11-18,24H,3-10,19-22H2,1-2H3;7-14,20H,1-6,15-18H2,(H,32,33)(H,34,35)
InChIKeyGCHZADHEXOHOBK-UHFFFAOYSA-N
XLogP11.36
TPSA211.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.25
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-(Tert-butylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25123399
1-[[4-[3-(3-Fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
CID 25123726
Acetyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate
CID 25123731
Propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate
CID 25123732
4-(1-Acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25124370
1-[[4-[5-(3-Fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid
CID 25124372
4-(1-Cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25124705
4-O'-(1-acetyloxyethyl) 4-O-methyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylate
CID 25124706
4-[Bis(propan-2-yloxycarbonyloxy)methoxycarbonyl]-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25125049
4-[[4-[5-(3-Fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]cyclohexane-1,1-dicarboxylic acid
CID 25125739
1-{4-[5-(2-Fluorobiphenyl-4-yl)[1, 2,4]oxadiazol-3-yl]benzyl}-piperidine-4,4-dicarboxylic acid (3,3-dimethyl-2-oxobutyl) ester
CID 25125740
1-[[4-[5-(3-Fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenacyloxycarbonylpiperidine-4-carboxylic acid
CID 25125741

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;diethyl 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1(C(=O)OCC)CCCN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1.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;diethyl 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylate?
The InChIKey is GCHZADHEXOHOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5.C28H31N3O5/c1-3-38-30(36)32(31(37)39-4-2)19-8-20-35(22-32)21-23-11-13-26(14-12-23)28-33-29(40-34-28)27-17-15-25(16-18-27)24-9-6-5-7-10-24;32-26(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/h11-18,24H,3-10,19-22H2,1-2H3;7-14,20H,1-6,15-18H2,(H,32,33)(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 1035.25 g/mol, XLogP of 11.36, 16 rotatable bonds, 2 hydrogen bond donors, and 14 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;diethyl 1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylate is sourced from PubChem (CID 158213137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).