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

C16H22N4O2 — CID 713490

IUPAC6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(CN2CCN(C)CC2)c(C)c(C#N)c1=O
InChIInChI=1S/C16H22N4O2/c1-4-5-20-15(21)13(10-17)12(2)14(16(20)22)11-19-8-6-18(3)7-9-19/h4,22H,1,5-9,11H2,2-3H3
InChIKeyKYRVISBGDLZPDG-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.67
Rot. Bonds4

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

6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 713490) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID713490
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(CN2CCN(C)CC2)c(C)c(C#N)c1=O
InChIInChI=1S/C16H22N4O2/c1-4-5-20-15(21)13(10-17)12(2)14(16(20)22)11-19-8-6-18(3)7-9-19/h4,22H,1,5-9,11H2,2-3H3
InChIKeyKYRVISBGDLZPDG-UHFFFAOYSA-N
XLogP0.67
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 713490) is 6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(CN2CCN(C)CC2)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is KYRVISBGDLZPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-4-5-20-15(21)13(10-17)12(2)14(16(20)22)11-19-8-6-18(3)7-9-19/h4,22H,1,5-9,11H2,2-3H3.
What are the key properties of 6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 302.38 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 713490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).