diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C29H42N2O5 — CID 155563181

IUPACdiethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCCCN2CCCCC2)cc1
InChIInChI=1S/C29H42N2O5/c1-5-34-28(32)25-21(3)30-22(4)26(29(33)35-6-2)27(25)23-13-15-24(16-14-23)36-20-12-8-11-19-31-17-9-7-10-18-31/h13-16,27,30H,5-12,17-20H2,1-4H3
InChIKeyLEFLUEYSKFGASD-UHFFFAOYSA-N
MW498.66 g/mol
LogP5.08
Rot. Bonds12

About diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 155563181) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID155563181
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Namediethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCCCN2CCCCC2)cc1
InChIInChI=1S/C29H42N2O5/c1-5-34-28(32)25-21(3)30-22(4)26(29(33)35-6-2)27(25)23-13-15-24(16-14-23)36-20-12-8-11-19-31-17-9-7-10-18-31/h13-16,27,30H,5-12,17-20H2,1-4H3
InChIKeyLEFLUEYSKFGASD-UHFFFAOYSA-N
XLogP5.08
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(p-methoxyphenyl)-2,6-dimethyl-, diethyl ester
CID 97201
Dimethyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 614332
Diallyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 3623916
Diethyl 4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982665
Diethyl 4-(4-ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1547865
Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10841190
Dimethyl 4-[4-(benzyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 985408
2-Methylpropyl 4-[4-(benzyloxy)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2864282
Bis(prop-2-enyl) 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2892105
2-Methylpropyl 4-(2-methoxyphenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 3236446
2-Methylpropyl 2-methyl-6-oxo-4-(2-propoxyphenyl)-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 3243358
Diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4059721

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 155563181) is diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCCCN2CCCCC2)cc1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LEFLUEYSKFGASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-5-34-28(32)25-21(3)30-22(4)26(29(33)35-6-2)27(25)23-13-15-24(16-14-23)36-20-12-8-11-19-31-17-9-7-10-18-31/h13-16,27,30H,5-12,17-20H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 498.66 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 155563181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).