4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol

C21H26N2O3 — CID 126842839

IUPAC4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol
SMILESCc1ncc(/C=C/c2ccc(CN3CCCCC3)c(O)c2)c(CO)c1O
InChIInChI=1S/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3/b7-5+
InChIKeyUSIJOWDRRISYGX-FNORWQNLSA-N
MW354.45 g/mol
LogP3.45
Rot. Bonds5

About 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol

4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol (PubChem CID 126842839) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol
PubChem CID126842839
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol
SMILESCc1ncc(/C=C/c2ccc(CN3CCCCC3)c(O)c2)c(CO)c1O
InChIInChI=1S/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3/b7-5+
InChIKeyUSIJOWDRRISYGX-FNORWQNLSA-N
XLogP3.45
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol?
The IUPAC name of 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol (CID 126842839) is 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol.
What is the SMILES notation for 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol?
The canonical SMILES for 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol is Cc1ncc(/C=C/c2ccc(CN3CCCCC3)c(O)c2)c(CO)c1O.
What is the InChIKey of 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol?
The InChIKey is USIJOWDRRISYGX-FNORWQNLSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3/b7-5+.
What are the key properties of 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol?
4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol has a molecular weight of 354.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol is sourced from PubChem (CID 126842839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).