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

C20H22N2O4 — CID 71272002

IUPAC4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=Cc2ccc(Cn3cc(CO)ccc3=O)cc2)CC1
InChIInChI=1S/C20H22N2O4/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/h1-6,11,13,23H,7-10,12,14H2,(H,25,26)
InChIKeyKWDNQXXCWFPXHH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.55
Rot. Bonds4

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

4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid (PubChem CID 71272002) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid
PubChem CID71272002
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=Cc2ccc(Cn3cc(CO)ccc3=O)cc2)CC1
InChIInChI=1S/C20H22N2O4/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/h1-6,11,13,23H,7-10,12,14H2,(H,25,26)
InChIKeyKWDNQXXCWFPXHH-UHFFFAOYSA-N
XLogP2.55
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid with MolForge

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Related Compounds

1-Benzyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 2764224
1-Piperazinecarboxylic acid, 4-((4-methylphenyl)methyl)-, ethyl ester, (Z)-2-butenedioate (1:1)
CID 6446097
1-Benzyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
CID 18179616
(E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 741302
(6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one
CID 163658003
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-[[2,3-Difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one
CID 118220563
1-[[3-Fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(hydroxymethyl)pyridin-2-one
CID 123715809
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid (CID 71272002) is 4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid is O=C(O)N1CCC(=Cc2ccc(Cn3cc(CO)ccc3=O)cc2)CC1.
What is the InChIKey of 4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid?
The InChIKey is KWDNQXXCWFPXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/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/h1-6,11,13,23H,7-10,12,14H2,(H,25,26).
What are the key properties of 4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid?
4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 71272002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).