4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile

C21H24N2O8 — CID 53473272

IUPAC4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C21H24N2O8/c1-29-14-4-3-10(5-15(14)30-2)12-6-11(23-21(28)13(12)8-22)7-16-18(25)20(27)19(26)17(9-24)31-16/h3-6,16-20,24-27H,7,9H2,1-2H3,(H,23,28)/t16-,17+,18-,19+,20+/m0/s1
InChIKeyCSFMYUCJQPAOJX-PXTPFGJHSA-N
MW432.43 g/mol
LogP-0.68
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile

4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile (PubChem CID 53473272) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile
PubChem CID53473272
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C21H24N2O8/c1-29-14-4-3-10(5-15(14)30-2)12-6-11(23-21(28)13(12)8-22)7-16-18(25)20(27)19(26)17(9-24)31-16/h3-6,16-20,24-27H,7,9H2,1-2H3,(H,23,28)/t16-,17+,18-,19+,20+/m0/s1
InChIKeyCSFMYUCJQPAOJX-PXTPFGJHSA-N
XLogP-0.68
TPSA165.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(3,4-dimethoxyphenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzene-1,3-dicarbonitrile
CID 102417286
4-[3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586415
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl]boronic acid
CID 168584762
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366
4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586713
4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584640
propan-2-yl 2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetate
CID 168586158
2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile
CID 56837897
4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586650
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate
CID 168586606
4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586646
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile (CID 53473272) is 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c(=O)c2C#N)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile?
The InChIKey is CSFMYUCJQPAOJX-PXTPFGJHSA-N. The full InChI is InChI=1S/C21H24N2O8/c1-29-14-4-3-10(5-15(14)30-2)12-6-11(23-21(28)13(12)8-22)7-16-18(25)20(27)19(26)17(9-24)31-16/h3-6,16-20,24-27H,7,9H2,1-2H3,(H,23,28)/t16-,17+,18-,19+,20+/m0/s1.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile?
4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile has a molecular weight of 432.43 g/mol, XLogP of -0.68, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 53473272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).