5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile

C22H24N2O5 — CID 165157913

IUPAC5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile
SMILESC=C[C@H](c1ccc(-c2cncc(C#N)c2)cc1C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N2O5/c1-3-16(22-21(28)20(27)19(26)18(11-25)29-22)17-5-4-14(6-12(17)2)15-7-13(8-23)9-24-10-15/h3-7,9-10,16,18-22,25-28H,1,11H2,2H3/t16-,18-,19-,20+,21+,22-/m1/s1
InChIKeyUEXAQEOTDRCFDH-PQWFXDHLSA-N
MW396.44 g/mol
LogP1.04
Rot. Bonds5

About 5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile

5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile (PubChem CID 165157913) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile
PubChem CID165157913
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile
SMILESC=C[C@H](c1ccc(-c2cncc(C#N)c2)cc1C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N2O5/c1-3-16(22-21(28)20(27)19(26)18(11-25)29-22)17-5-4-14(6-12(17)2)15-7-13(8-23)9-24-10-15/h3-7,9-10,16,18-22,25-28H,1,11H2,2H3/t16-,18-,19-,20+,21+,22-/m1/s1
InChIKeyUEXAQEOTDRCFDH-PQWFXDHLSA-N
XLogP1.04
TPSA126.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130429547
(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]oxane-3,4,5-triol
CID 145368795
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130409028
(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146296585
(2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130408881
3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide
CID 130429556
2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163443034
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one
CID 130409051
7-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one
CID 130429463
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
(4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 130429576
2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol
CID 123214543

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile (CID 165157913) is 5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile is C=C[C@H](c1ccc(-c2cncc(C#N)c2)cc1C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is UEXAQEOTDRCFDH-PQWFXDHLSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-16(22-21(28)20(27)19(26)18(11-25)29-22)17-5-4-14(6-12(17)2)15-7-13(8-23)9-24-10-15/h3-7,9-10,16,18-22,25-28H,1,11H2,2H3/t16-,18-,19-,20+,21+,22-/m1/s1.
What are the key properties of 5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile?
5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 396.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 165157913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).