3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde

C17H15N3O3 — CID 134787339

IUPAC3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2=O)c1
InChIInChI=1S/C17H15N3O3/c21-12-13-2-1-3-15(10-13)20-9-8-19(11-16(20)22)17(23)14-4-6-18-7-5-14/h1-7,10,12H,8-9,11H2
InChIKeyBUZPLBKSODWKTL-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.38
Rot. Bonds3

About 3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde

3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde (PubChem CID 134787339) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde
PubChem CID134787339
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2=O)c1
InChIInChI=1S/C17H15N3O3/c21-12-13-2-1-3-15(10-13)20-9-8-19(11-16(20)22)17(23)14-4-6-18-7-5-14/h1-7,10,12H,8-9,11H2
InChIKeyBUZPLBKSODWKTL-UHFFFAOYSA-N
XLogP1.38
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
CID 15987109
3-(3-oxopiperazine-1-carbonyl)benzaldehyde
CID 90105088
4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
CID 70735758
4-(6-aminopyridine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
CID 70717844
1-tert-butyl-4-(pyridine-4-carbonyl)piperazin-2-one
CID 110873668
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
CID 15987370
1-(3-chlorophenyl)-4-[4-[2-hydroxyethyl(methyl)amino]benzoyl]piperazin-2-one
CID 70720509
1-(3,5-dimethylphenyl)-4-(4-imidazol-1-ylbenzoyl)piperazin-2-one
CID 70769002
3-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzaldehyde
CID 154994400
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
4-(pyridine-2-carbonyl)-1-pyridin-3-ylpiperazin-2-one
CID 126855620
4-(4-morpholin-4-ylsulfonylbenzoyl)-1-pyridin-3-ylpiperazin-2-one
CID 126855625

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde (CID 134787339) is 3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde is O=Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2=O)c1.
What is the InChIKey of 3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde?
The InChIKey is BUZPLBKSODWKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-12-13-2-1-3-15(10-13)20-9-8-19(11-16(20)22)17(23)14-4-6-18-7-5-14/h1-7,10,12H,8-9,11H2.
What are the key properties of 3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde?
3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde has a molecular weight of 309.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-4-(pyridine-4-carbonyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 134787339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).