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

C23H25N3O7 — CID 102417286

IUPAC2-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
SMILESCOc1ccc(-c2cc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C#N)c(N)c2C#N)cc1OC
InChIInChI=1S/C23H25N3O7/c1-31-16-4-3-11(6-17(16)32-2)13-5-12(14(8-24)20(26)15(13)9-25)7-18-21(28)23(30)22(29)19(10-27)33-18/h3-6,18-19,21-23,27-30H,7,10,26H2,1-2H3/t18-,19+,21-,22+,23+/m0/s1
InChIKeyXVADPICMIHAMIG-RNJSZURPSA-N
MW455.47 g/mol
LogP0.08
Rot. Bonds6

About 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

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 (PubChem CID 102417286) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID102417286
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name2-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
SMILESCOc1ccc(-c2cc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C#N)c(N)c2C#N)cc1OC
InChIInChI=1S/C23H25N3O7/c1-31-16-4-3-11(6-17(16)32-2)13-5-12(14(8-24)20(26)15(13)9-25)7-18-21(28)23(30)22(29)19(10-27)33-18/h3-6,18-19,21-23,27-30H,7,10,26H2,1-2H3/t18-,19+,21-,22+,23+/m0/s1
InChIKeyXVADPICMIHAMIG-RNJSZURPSA-N
XLogP0.08
TPSA182.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[(2-methoxyphenyl)methyl]oxane-3,4,5-triol
CID 25183839
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
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728
2-amino-4-(3,4-dimethoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 856329
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(2R,3R,4S,5S,6R)-2-[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100948901
2-amino-4-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 856280
2-amino-6-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 136691533
2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile
CID 147428342
2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
CID 57336134
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C#N)c(N)c2C#N)cc1OC.
What is the InChIKey of 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?
The InChIKey is XVADPICMIHAMIG-RNJSZURPSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-31-16-4-3-11(6-17(16)32-2)13-5-12(14(8-24)20(26)15(13)9-25)7-18-21(28)23(30)22(29)19(10-27)33-18/h3-6,18-19,21-23,27-30H,7,10,26H2,1-2H3/t18-,19+,21-,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 455.47 g/mol, XLogP of 0.08, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102417286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).