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

C17H23N3O2 — CID 3152405

IUPAC6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(CN2CCCC(C)C2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H23N3O2/c1-4-7-20-16(21)14(9-18)13(3)15(17(20)22)11-19-8-5-6-12(2)10-19/h4,12,22H,1,5-8,10-11H2,2-3H3
InChIKeyBQZOXFHOUBQPPD-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.15
Rot. Bonds4

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

6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 3152405) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID3152405
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(CN2CCCC(C)C2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H23N3O2/c1-4-7-20-16(21)14(9-18)13(3)15(17(20)22)11-19-8-5-6-12(2)10-19/h4,12,22H,1,5-8,10-11H2,2-3H3
InChIKeyBQZOXFHOUBQPPD-UHFFFAOYSA-N
XLogP2.15
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 3152405) is 6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(CN2CCCC(C)C2)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is BQZOXFHOUBQPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-7-20-16(21)14(9-18)13(3)15(17(20)22)11-19-8-5-6-12(2)10-19/h4,12,22H,1,5-8,10-11H2,2-3H3.
What are the key properties of 6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 301.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 3152405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).