4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid

C20H20N2O4 — CID 89415488

IUPAC4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid
SMILESO=Cc1ccc(=O)n(Cc2ccc(C=C3CCN(C(=O)O)CC3)cc2)c1
InChIInChI=1S/C20H20N2O4/c23-14-18-5-6-19(24)22(13-18)12-17-3-1-15(2-4-17)11-16-7-9-21(10-8-16)20(25)26/h1-6,11,13-14H,7-10,12H2,(H,25,26)
InChIKeyOTFUIQPEYCOHGD-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.87
Rot. Bonds4

About 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid

4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid (PubChem CID 89415488) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid
PubChem CID89415488
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid
SMILESO=Cc1ccc(=O)n(Cc2ccc(C=C3CCN(C(=O)O)CC3)cc2)c1
InChIInChI=1S/C20H20N2O4/c23-14-18-5-6-19(24)22(13-18)12-17-3-1-15(2-4-17)11-16-7-9-21(10-8-16)20(25)26/h1-6,11,13-14H,7-10,12H2,(H,25,26)
InChIKeyOTFUIQPEYCOHGD-UHFFFAOYSA-N
XLogP2.87
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-4-carboxamide
CID 35737068
1-methyl-5-{[4-(4-methylbenzyl)piperazino]methyl}-2(1H)-pyridinone
CID 53191665
1-[[3-Fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylic acid
CID 118212626
1-[[2,3-Difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylic acid
CID 118213141
1-[[2,5-Difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylic acid
CID 140287048
(Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid
CID 144881405
4-Fluoro-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]piperidine-4-carboxylic acid
CID 170056054
1-[(4-Fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
CID 168030454
1-[(3-Fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
CID 168030673
1-[(2-Fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
CID 168030680
1-[[4-[(2-Oxo-1-pyridinyl)methyl]phenyl]methyl]pyridin-2-one
CID 16563790
1-Benzyl-6-oxo-1,6-dihydropyridine-3-carbaldehyde
CID 23240891

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid (CID 89415488) is 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid is O=Cc1ccc(=O)n(Cc2ccc(C=C3CCN(C(=O)O)CC3)cc2)c1.
What is the InChIKey of 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid?
The InChIKey is OTFUIQPEYCOHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-14-18-5-6-19(24)22(13-18)12-17-3-1-15(2-4-17)11-16-7-9-21(10-8-16)20(25)26/h1-6,11,13-14H,7-10,12H2,(H,25,26).
What are the key properties of 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid?
4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 89415488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).