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

C27H38N2O5 — CID 155533413

IUPACdiethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C27H38N2O5/c1-5-32-26(30)23-19(3)28-20(4)24(27(31)33-6-2)25(23)21-11-13-22(14-12-21)34-18-10-17-29-15-8-7-9-16-29/h11-14,25,28H,5-10,15-18H2,1-4H3
InChIKeyAYLIVURHKNSTHW-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.30
Rot. Bonds10

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

diethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 155533413) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID155533413
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Namediethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C27H38N2O5/c1-5-32-26(30)23-19(3)28-20(4)24(27(31)33-6-2)25(23)21-11-13-22(14-12-21)34-18-10-17-29-15-8-7-9-16-29/h11-14,25,28H,5-10,15-18H2,1-4H3
InChIKeyAYLIVURHKNSTHW-UHFFFAOYSA-N
XLogP4.30
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 155533413) is diethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AYLIVURHKNSTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-5-32-26(30)23-19(3)28-20(4)24(27(31)33-6-2)25(23)21-11-13-22(14-12-21)34-18-10-17-29-15-8-7-9-16-29/h11-14,25,28H,5-10,15-18H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 470.61 g/mol, XLogP of 4.30, 10 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-(3-piperidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 155533413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).