6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C17H24N4O3 — CID 50888959

IUPAC6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(CN2CCN(CCO)CC2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H24N4O3/c1-3-4-21-16(23)14(11-18)13(2)15(17(21)24)12-20-7-5-19(6-8-20)9-10-22/h3,22,24H,1,4-10,12H2,2H3
InChIKeyJJQZEOVGTHQELE-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.03
Rot. Bonds6

About 6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 50888959) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID50888959
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(CN2CCN(CCO)CC2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H24N4O3/c1-3-4-21-16(23)14(11-18)13(2)15(17(21)24)12-20-7-5-19(6-8-20)9-10-22/h3,22,24H,1,4-10,12H2,2H3
InChIKeyJJQZEOVGTHQELE-UHFFFAOYSA-N
XLogP0.03
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 50888959) is 6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(CN2CCN(CCO)CC2)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is JJQZEOVGTHQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-3-4-21-16(23)14(11-18)13(2)15(17(21)24)12-20-7-5-19(6-8-20)9-10-22/h3,22,24H,1,4-10,12H2,2H3.
What are the key properties of 6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 332.40 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 50888959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).