3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde

C21H22N2O4 — CID 157229050

IUPAC3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde
SMILESC=Cc1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1C=O
InChIInChI=1S/C21H22N2O4/c1-2-16-19(25)9-5-10-20(16)27-14-15-7-3-4-12-23(15)21(26)17-8-6-11-22-18(17)13-24/h2,5-6,8-11,13,15,25H,1,3-4,7,12,14H2/t15-/m0/s1
InChIKeyLNGBWMMBQYVQCW-HNNXBMFYSA-N
MW366.42 g/mol
LogP3.32
Rot. Bonds6

About 3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde

3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde (PubChem CID 157229050) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde
PubChem CID157229050
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde
SMILESC=Cc1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1C=O
InChIInChI=1S/C21H22N2O4/c1-2-16-19(25)9-5-10-20(16)27-14-15-7-3-4-12-23(15)21(26)17-8-6-11-22-18(17)13-24/h2,5-6,8-11,13,15,25H,1,3-4,7,12,14H2/t15-/m0/s1
InChIKeyLNGBWMMBQYVQCW-HNNXBMFYSA-N
XLogP3.32
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-[[1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953502
2-[[(2R)-1-(2-formylbenzoyl)piperidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525211
2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 86295709
5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde
CID 170292058
2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde
CID 160600088
2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde
CID 146580816
2-hydroxy-6-[[(2S)-1-[(2-methyl-3-pyridinyl)methyl]piperidin-2-yl]methoxy]benzaldehyde
CID 175099546
2-hydroxy-6-[[4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146567635
2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146567715
2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146567594
2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146616690
2-hydroxy-6-[[(3S)-4-[2-(2-hydroxypropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567615

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde?
The IUPAC name of 3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde (CID 157229050) is 3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde?
The canonical SMILES for 3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde is C=Cc1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1C=O.
What is the InChIKey of 3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde?
The InChIKey is LNGBWMMBQYVQCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-16-19(25)9-5-10-20(16)27-14-15-7-3-4-12-23(15)21(26)17-8-6-11-22-18(17)13-24/h2,5-6,8-11,13,15,25H,1,3-4,7,12,14H2/t15-/m0/s1.
What are the key properties of 3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde?
3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde has a molecular weight of 366.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 157229050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).