diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate

C20H20N2O5 — CID 645564

IUPACdiethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCc3ccco3)c2c1
InChIInChI=1S/C20H20N2O5/c1-3-25-19(23)13-7-8-17-15(10-13)18(22-11-14-6-5-9-27-14)16(12-21-17)20(24)26-4-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyYLAXYEBUWDHFFA-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.79
Rot. Bonds7

About diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate

diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate (PubChem CID 645564) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate
PubChem CID645564
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namediethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCc3ccco3)c2c1
InChIInChI=1S/C20H20N2O5/c1-3-25-19(23)13-7-8-17-15(10-13)18(22-11-14-6-5-9-27-14)16(12-21-17)20(24)26-4-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyYLAXYEBUWDHFFA-UHFFFAOYSA-N
XLogP3.79
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate (CID 645564) is diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate is CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCc3ccco3)c2c1.
What is the InChIKey of diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate?
The InChIKey is YLAXYEBUWDHFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-25-19(23)13-7-8-17-15(10-13)18(22-11-14-6-5-9-27-14)16(12-21-17)20(24)26-4-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22).
What are the key properties of diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate?
diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate has a molecular weight of 368.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(furan-2-ylmethylamino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 645564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).