diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate

C33H46N4O12 — CID 159378114

IUPACdiethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(=O)cc(C(=O)OCC)[nH]1.CCOC(=O)c1cc(OCCN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OCC)n1
InChIInChI=1S/C22H33N3O7.C11H13NO5/c1-6-29-19(26)17-14-16(15-18(23-17)20(27)30-7-2)31-13-12-24-8-10-25(11-9-24)21(28)32-22(3,4)5;1-3-16-10(14)8-5-7(13)6-9(12-8)11(15)17-4-2/h14-15H,6-13H2,1-5H3;5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyLKONGQSDQVFQRS-UHFFFAOYSA-N
MW690.75 g/mol
LogP3.09
Rot. Bonds12

About diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate

diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate (PubChem CID 159378114) has the molecular formula C33H46N4O12 and a molecular weight of 690.75 g/mol. Its IUPAC name is diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate
PubChem CID159378114
Molecular FormulaC33H46N4O12
Molecular Weight690.75 g/mol
Exact Mass690.31
IUPAC Namediethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(=O)cc(C(=O)OCC)[nH]1.CCOC(=O)c1cc(OCCN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OCC)n1
InChIInChI=1S/C22H33N3O7.C11H13NO5/c1-6-29-19(26)17-14-16(15-18(23-17)20(27)30-7-2)31-13-12-24-8-10-25(11-9-24)21(28)32-22(3,4)5;1-3-16-10(14)8-5-7(13)6-9(12-8)11(15)17-4-2/h14-15H,6-13H2,1-5H3;5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyLKONGQSDQVFQRS-UHFFFAOYSA-N
XLogP3.09
TPSA192.96 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269
tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate
CID 134413991
ethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1,3-thiazole-4-carboxylate
CID 154369201
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269
ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223682
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
tert-butyl 4-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
CID 46594465
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate (CID 159378114) is diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate is CCOC(=O)c1cc(=O)cc(C(=O)OCC)[nH]1.CCOC(=O)c1cc(OCCN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OCC)n1.
What is the InChIKey of diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate?
The InChIKey is LKONGQSDQVFQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O7.C11H13NO5/c1-6-29-19(26)17-14-16(15-18(23-17)20(27)30-7-2)31-13-12-24-8-10-25(11-9-24)21(28)32-22(3,4)5;1-3-16-10(14)8-5-7(13)6-9(12-8)11(15)17-4-2/h14-15H,6-13H2,1-5H3;5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate?
diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate has a molecular weight of 690.75 g/mol, XLogP of 3.09, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate is sourced from PubChem (CID 159378114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).