dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate

C21H19NO5 — CID 102377465

IUPACdibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate
SMILESO=C(OCc1ccccc1)C1=CCCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H19NO5/c23-19-18(20(24)26-14-16-8-3-1-4-9-16)12-7-13-22(19)21(25)27-15-17-10-5-2-6-11-17/h1-6,8-12H,7,13-15H2
InChIKeyZHUAYWOCQAIBRO-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.23
Rot. Bonds5

About dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate

dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate (PubChem CID 102377465) has the molecular formula C21H19NO5 and a molecular weight of 365.38 g/mol. Its IUPAC name is dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate
PubChem CID102377465
Molecular FormulaC21H19NO5
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Namedibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate
SMILESO=C(OCc1ccccc1)C1=CCCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H19NO5/c23-19-18(20(24)26-14-16-8-3-1-4-9-16)12-7-13-22(19)21(25)27-15-17-10-5-2-6-11-17/h1-6,8-12H,7,13-15H2
InChIKeyZHUAYWOCQAIBRO-UHFFFAOYSA-N
XLogP3.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate?
The IUPAC name of dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate (CID 102377465) is dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate.
What is the SMILES notation for dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate?
The canonical SMILES for dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate is O=C(OCc1ccccc1)C1=CCCN(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate?
The InChIKey is ZHUAYWOCQAIBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c23-19-18(20(24)26-14-16-8-3-1-4-9-16)12-7-13-22(19)21(25)27-15-17-10-5-2-6-11-17/h1-6,8-12H,7,13-15H2.
What are the key properties of dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate?
dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate has a molecular weight of 365.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate is sourced from PubChem (CID 102377465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).