5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

C22H29N3O3 — CID 126842842

IUPAC5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCCN1CCN(Cc2ccc(/C=C/c3cnc(C)c(O)c3CO)cc2O)CC1
InChIInChI=1S/C22H29N3O3/c1-3-24-8-10-25(11-9-24)14-19-7-5-17(12-21(19)27)4-6-18-13-23-16(2)22(28)20(18)15-26/h4-7,12-13,26-28H,3,8-11,14-15H2,1-2H3/b6-4+
InChIKeyXZGQQXDSKFUESB-GQCTYLIASA-N
MW383.49 g/mol
LogP2.60
Rot. Bonds6

About 5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 126842842) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID126842842
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCCN1CCN(Cc2ccc(/C=C/c3cnc(C)c(O)c3CO)cc2O)CC1
InChIInChI=1S/C22H29N3O3/c1-3-24-8-10-25(11-9-24)14-19-7-5-17(12-21(19)27)4-6-18-13-23-16(2)22(28)20(18)15-26/h4-7,12-13,26-28H,3,8-11,14-15H2,1-2H3/b6-4+
InChIKeyXZGQQXDSKFUESB-GQCTYLIASA-N
XLogP2.60
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.60
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 5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol (CID 126842842) is 5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol is CCN1CCN(Cc2ccc(/C=C/c3cnc(C)c(O)c3CO)cc2O)CC1.
What is the InChIKey of 5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is XZGQQXDSKFUESB-GQCTYLIASA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-24-8-10-25(11-9-24)14-19-7-5-17(12-21(19)27)4-6-18-13-23-16(2)22(28)20(18)15-26/h4-7,12-13,26-28H,3,8-11,14-15H2,1-2H3/b6-4+.
What are the key properties of 5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 383.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 126842842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).