diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate

C24H26N2O7 — CID 46301139

IUPACdiethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(C)n2c(=O)cc(C)c3ccccc32)c1C(=O)OCC
InChIInChI=1S/C24H26N2O7/c1-6-31-23(29)19-15(5)33-22(20(19)24(30)32-7-2)25-21(28)14(4)26-17-11-9-8-10-16(17)13(3)12-18(26)27/h8-12,14H,6-7H2,1-5H3,(H,25,28)
InChIKeySNSMCFJPJWKFSI-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.76
Rot. Bonds7

About diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate

diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate (PubChem CID 46301139) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate
PubChem CID46301139
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Namediethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(C)n2c(=O)cc(C)c3ccccc32)c1C(=O)OCC
InChIInChI=1S/C24H26N2O7/c1-6-31-23(29)19-15(5)33-22(20(19)24(30)32-7-2)25-21(28)14(4)26-17-11-9-8-10-16(17)13(3)12-18(26)27/h8-12,14H,6-7H2,1-5H3,(H,25,28)
InChIKeySNSMCFJPJWKFSI-UHFFFAOYSA-N
XLogP3.76
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate (CID 46301139) is diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)C(C)n2c(=O)cc(C)c3ccccc32)c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate?
The InChIKey is SNSMCFJPJWKFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-6-31-23(29)19-15(5)33-22(20(19)24(30)32-7-2)25-21(28)14(4)26-17-11-9-8-10-16(17)13(3)12-18(26)27/h8-12,14H,6-7H2,1-5H3,(H,25,28).
What are the key properties of diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate?
diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate has a molecular weight of 454.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-5-[2-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]furan-3,4-dicarboxylate is sourced from PubChem (CID 46301139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).