diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate

C21H25NO5 — CID 44549822

IUPACdiethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)C(C)=C(C(C)=O)C1
InChIInChI=1S/C21H25NO5/c1-5-26-20(24)18-12-17(15(4)23)14(3)22(19(18)21(25)27-6-2)13-16-10-8-7-9-11-16/h7-11H,5-6,12-13H2,1-4H3
InChIKeyIAHHAFSLDRZGMW-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.14
Rot. Bonds7

About diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate

diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 44549822) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
PubChem CID44549822
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namediethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)C(C)=C(C(C)=O)C1
InChIInChI=1S/C21H25NO5/c1-5-26-20(24)18-12-17(15(4)23)14(3)22(19(18)21(25)27-6-2)13-16-10-8-7-9-11-16/h7-11H,5-6,12-13H2,1-4H3
InChIKeyIAHHAFSLDRZGMW-UHFFFAOYSA-N
XLogP3.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate (CID 44549822) is diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)C(C)=C(C(C)=O)C1.
What is the InChIKey of diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is IAHHAFSLDRZGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-26-20(24)18-12-17(15(4)23)14(3)22(19(18)21(25)27-6-2)13-16-10-8-7-9-11-16/h7-11H,5-6,12-13H2,1-4H3.
What are the key properties of diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate?
diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 44549822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).