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

C17H23N3O2 — CID 1080092

IUPAC6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(CN2CCC[C@H](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/t12-/m0/s1
InChIKeyBQZOXFHOUBQPPD-LBPRGKRZSA-N
MW301.39 g/mol
LogP2.15
Rot. Bonds4

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

6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 1080092) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID1080092
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(CN2CCC[C@H](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/t12-/m0/s1
InChIKeyBQZOXFHOUBQPPD-LBPRGKRZSA-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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Related Compounds

1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
CID 50888715
6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile
CID 50884981
6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
CID 50888720
6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
CID 50888845
5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19115599
4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
CID 23429841
6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 1367404
1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5266700
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile
CID 50889029
4,6-dimethyl-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 41143827
4-amino-5-[(3R)-3-methylpiperidin-1-yl]-1-prop-2-enylpyrrole-2-carbonitrile
CID 100770639
2,7,8-trimethyl-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-4-one
CID 709619

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 1080092) is 6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(CN2CCC[C@H](C)C2)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is BQZOXFHOUBQPPD-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of 6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-[[(3S)-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-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 1080092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).