2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde

C20H22N2O4 — CID 139544086

IUPAC2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC[C@@H]1CCCCN1C(=O)c1cccnc1
InChIInChI=1S/C20H22N2O4/c23-14-17-18(24)7-3-8-19(17)26-12-9-16-6-1-2-11-22(16)20(25)15-5-4-10-21-13-15/h3-5,7-8,10,13-14,16,24H,1-2,6,9,11-12H2/t16-/m0/s1
InChIKeyJQAHCVLPFCTDPV-INIZCTEOSA-N
MW354.41 g/mol
LogP3.06
Rot. Bonds6

About 2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde

2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde (PubChem CID 139544086) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde
PubChem CID139544086
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC[C@@H]1CCCCN1C(=O)c1cccnc1
InChIInChI=1S/C20H22N2O4/c23-14-17-18(24)7-3-8-19(17)26-12-9-16-6-1-2-11-22(16)20(25)15-5-4-10-21-13-15/h3-5,7-8,10,13-14,16,24H,1-2,6,9,11-12H2/t16-/m0/s1
InChIKeyJQAHCVLPFCTDPV-INIZCTEOSA-N
XLogP3.06
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde (CID 139544086) is 2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde is O=Cc1c(O)cccc1OCC[C@@H]1CCCCN1C(=O)c1cccnc1.
What is the InChIKey of 2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde?
The InChIKey is JQAHCVLPFCTDPV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-14-17-18(24)7-3-8-19(17)26-12-9-16-6-1-2-11-22(16)20(25)15-5-4-10-21-13-15/h3-5,7-8,10,13-14,16,24H,1-2,6,9,11-12H2/t16-/m0/s1.
What are the key properties of 2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde?
2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde has a molecular weight of 354.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy]benzaldehyde is sourced from PubChem (CID 139544086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).