4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol

C21H27N3O3 — CID 126842841

IUPAC4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol
SMILESCc1ncc(/C=C/c2ccc(CN3CCN(C)CC3)c(O)c2)c(CO)c1O
InChIInChI=1S/C21H27N3O3/c1-15-21(27)19(14-25)17(12-22-15)5-3-16-4-6-18(20(26)11-16)13-24-9-7-23(2)8-10-24/h3-6,11-12,25-27H,7-10,13-14H2,1-2H3/b5-3+
InChIKeyGIFHVFMVXZIHIS-HWKANZROSA-N
MW369.47 g/mol
LogP2.21
Rot. Bonds5

About 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol

4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol (PubChem CID 126842841) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol
PubChem CID126842841
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol
SMILESCc1ncc(/C=C/c2ccc(CN3CCN(C)CC3)c(O)c2)c(CO)c1O
InChIInChI=1S/C21H27N3O3/c1-15-21(27)19(14-25)17(12-22-15)5-3-16-4-6-18(20(26)11-16)13-24-9-7-23(2)8-10-24/h3-6,11-12,25-27H,7-10,13-14H2,1-2H3/b5-3+
InChIKeyGIFHVFMVXZIHIS-HWKANZROSA-N
XLogP2.21
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol?
The IUPAC name of 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol (CID 126842841) is 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol.
What is the SMILES notation for 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol?
The canonical SMILES for 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol is Cc1ncc(/C=C/c2ccc(CN3CCN(C)CC3)c(O)c2)c(CO)c1O.
What is the InChIKey of 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol?
The InChIKey is GIFHVFMVXZIHIS-HWKANZROSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-21(27)19(14-25)17(12-22-15)5-3-16-4-6-18(20(26)11-16)13-24-9-7-23(2)8-10-24/h3-6,11-12,25-27H,7-10,13-14H2,1-2H3/b5-3+.
What are the key properties of 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol?
4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol has a molecular weight of 369.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-[(E)-2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-2-methylpyridin-3-ol is sourced from PubChem (CID 126842841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).