2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid

C23H26N2O3 — CID 123694260

IUPAC2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)[nH]c1Cc1ccc(C=C2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C23H26N2O3/c26-22-9-8-20(23(27)28)21(24-22)15-17-6-4-16(5-7-17)14-18-10-12-25(13-11-18)19-2-1-3-19/h4-9,14,19H,1-3,10-13,15H2,(H,24,26)(H,27,28)
InChIKeyLYEXCOMUCLSJES-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.70
Rot. Bonds5

About 2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid

2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 123694260) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID123694260
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)[nH]c1Cc1ccc(C=C2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C23H26N2O3/c26-22-9-8-20(23(27)28)21(24-22)15-17-6-4-16(5-7-17)14-18-10-12-25(13-11-18)19-2-1-3-19/h4-9,14,19H,1-3,10-13,15H2,(H,24,26)(H,27,28)
InChIKeyLYEXCOMUCLSJES-UHFFFAOYSA-N
XLogP3.70
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid (CID 123694260) is 2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1ccc(=O)[nH]c1Cc1ccc(C=C2CCN(C3CCC3)CC2)cc1.
What is the InChIKey of 2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is LYEXCOMUCLSJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22-9-8-20(23(27)28)21(24-22)15-17-6-4-16(5-7-17)14-18-10-12-25(13-11-18)19-2-1-3-19/h4-9,14,19H,1-3,10-13,15H2,(H,24,26)(H,27,28).
What are the key properties of 2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid?
2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]phenyl]methyl]-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 123694260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).