methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate

C19H21N3O4 — CID 51131028

IUPACmethyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(=O)[nH]c3)C(C)C2)cc1
InChIInChI=1S/C19H21N3O4/c1-13-12-21(16-6-3-14(4-7-16)19(25)26-2)9-10-22(13)18(24)15-5-8-17(23)20-11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,23)
InChIKeyHGCGEWXFTJQXDO-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.51
Rot. Bonds3

About methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate

methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate (PubChem CID 51131028) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
PubChem CID51131028
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(=O)[nH]c3)C(C)C2)cc1
InChIInChI=1S/C19H21N3O4/c1-13-12-21(16-6-3-14(4-7-16)19(25)26-2)9-10-22(13)18(24)15-5-8-17(23)20-11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,23)
InChIKeyHGCGEWXFTJQXDO-UHFFFAOYSA-N
XLogP1.51
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate (CID 51131028) is methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccc(=O)[nH]c3)C(C)C2)cc1.
What is the InChIKey of methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate?
The InChIKey is HGCGEWXFTJQXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-13-12-21(16-6-3-14(4-7-16)19(25)26-2)9-10-22(13)18(24)15-5-8-17(23)20-11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,23).
What are the key properties of methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate?
methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate has a molecular weight of 355.39 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 51131028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).