diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C25H26N2O6 — CID 2969673

IUPACdiethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccco3)C2)C1c1ccccn1
InChIInChI=1S/C25H26N2O6/c1-4-31-24(29)19-14(3)27-17-13-15(18-10-8-12-33-18)20(25(30)32-5-2)23(28)22(17)21(19)16-9-6-7-11-26-16/h6-12,15,20-21,27H,4-5,13H2,1-3H3
InChIKeyVLBJVBYTTSZLHB-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.39
Rot. Bonds6

About diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 2969673) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID2969673
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Namediethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccco3)C2)C1c1ccccn1
InChIInChI=1S/C25H26N2O6/c1-4-31-24(29)19-14(3)27-17-13-15(18-10-8-12-33-18)20(25(30)32-5-2)23(28)22(17)21(19)16-9-6-7-11-26-16/h6-12,15,20-21,27H,4-5,13H2,1-3H3
InChIKeyVLBJVBYTTSZLHB-UHFFFAOYSA-N
XLogP3.39
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 2969673) is diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccco3)C2)C1c1ccccn1.
What is the InChIKey of diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is VLBJVBYTTSZLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-4-31-24(29)19-14(3)27-17-13-15(18-10-8-12-33-18)20(25(30)32-5-2)23(28)22(17)21(19)16-9-6-7-11-26-16/h6-12,15,20-21,27H,4-5,13H2,1-3H3.
What are the key properties of diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 450.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 2969673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).