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

C20H24N2O3 — CID 126842838

IUPAC4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol
SMILESCc1ncc(/C=C/c2ccc(CN3CCCC3)c(O)c2)c(CO)c1O
InChIInChI=1S/C20H24N2O3/c1-14-20(25)18(13-23)16(11-21-14)6-4-15-5-7-17(19(24)10-15)12-22-8-2-3-9-22/h4-7,10-11,23-25H,2-3,8-9,12-13H2,1H3/b6-4+
InChIKeyAGEBYRHPUNYMRC-GQCTYLIASA-N
MW340.42 g/mol
LogP3.06
Rot. Bonds5

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

4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol (PubChem CID 126842838) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol
PubChem CID126842838
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol
SMILESCc1ncc(/C=C/c2ccc(CN3CCCC3)c(O)c2)c(CO)c1O
InChIInChI=1S/C20H24N2O3/c1-14-20(25)18(13-23)16(11-21-14)6-4-15-5-7-17(19(24)10-15)12-22-8-2-3-9-22/h4-7,10-11,23-25H,2-3,8-9,12-13H2,1H3/b6-4+
InChIKeyAGEBYRHPUNYMRC-GQCTYLIASA-N
XLogP3.06
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.06
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-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol?
The IUPAC name of 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol (CID 126842838) is 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol.
What is the SMILES notation for 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol?
The canonical SMILES for 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol is Cc1ncc(/C=C/c2ccc(CN3CCCC3)c(O)c2)c(CO)c1O.
What is the InChIKey of 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol?
The InChIKey is AGEBYRHPUNYMRC-GQCTYLIASA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-20(25)18(13-23)16(11-21-14)6-4-15-5-7-17(19(24)10-15)12-22-8-2-3-9-22/h4-7,10-11,23-25H,2-3,8-9,12-13H2,1H3/b6-4+.
What are the key properties of 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol?
4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol has a molecular weight of 340.42 g/mol, XLogP of 3.06, 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-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylpyridin-3-ol is sourced from PubChem (CID 126842838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).