diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate

C27H26N2O4 — CID 155532314

IUPACdiethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1c1cnc2ccccc2c1
InChIInChI=1S/C27H26N2O4/c1-3-32-26(30)22-17-29(16-19-10-6-5-7-11-19)18-23(27(31)33-4-2)25(22)21-14-20-12-8-9-13-24(20)28-15-21/h5-15,17-18,25H,3-4,16H2,1-2H3
InChIKeyBATUDIXWIVLCDO-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.73
Rot. Bonds7

About diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate

diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate (PubChem CID 155532314) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate
PubChem CID155532314
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namediethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1c1cnc2ccccc2c1
InChIInChI=1S/C27H26N2O4/c1-3-32-26(30)22-17-29(16-19-10-6-5-7-11-19)18-23(27(31)33-4-2)25(22)21-14-20-12-8-9-13-24(20)28-15-21/h5-15,17-18,25H,3-4,16H2,1-2H3
InChIKeyBATUDIXWIVLCDO-UHFFFAOYSA-N
XLogP4.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17371390
diethyl 4-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4131861
ethyl 7-hydroxy-2-methyl-4-quinolin-3-yl-4H-chromene-3-carboxylate
CID 143807462
diethyl 1-(2-hydroxyethyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 16738818
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102393293
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate
CID 163557703
diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1305599
ethyl 6-(quinolin-3-ylcarbamoyl)pyridine-2-carboxylate
CID 4018923
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 4591437

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate (CID 155532314) is diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1c1cnc2ccccc2c1.
What is the InChIKey of diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is BATUDIXWIVLCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-3-32-26(30)22-17-29(16-19-10-6-5-7-11-19)18-23(27(31)33-4-2)25(22)21-14-20-12-8-9-13-24(20)28-15-21/h5-15,17-18,25H,3-4,16H2,1-2H3.
What are the key properties of diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate?
diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 155532314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).