3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile

C21H24N4O6 — CID 44611139

IUPAC3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile
SMILESN#Cc1c(CCCCn2ccnc2)ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1C#N
InChIInChI=1S/C21H24N4O6/c22-9-14-13(3-1-2-7-25-8-6-24-12-25)4-5-16(15(14)10-23)30-21-20(29)19(28)18(27)17(11-26)31-21/h4-6,8,12,17-21,26-29H,1-3,7,11H2/t17-,18+,19+,20-,21-/m1/s1
InChIKeyRHUOKYINDYHNTD-XDWAVFMPSA-N
MW428.45 g/mol
LogP-0.17
Rot. Bonds8

About 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile

3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile (PubChem CID 44611139) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile
PubChem CID44611139
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile
SMILESN#Cc1c(CCCCn2ccnc2)ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1C#N
InChIInChI=1S/C21H24N4O6/c22-9-14-13(3-1-2-7-25-8-6-24-12-25)4-5-16(15(14)10-23)30-21-20(29)19(28)18(27)17(11-26)31-21/h4-6,8,12,17-21,26-29H,1-3,7,11H2/t17-,18+,19+,20-,21-/m1/s1
InChIKeyRHUOKYINDYHNTD-XDWAVFMPSA-N
XLogP-0.17
TPSA164.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol
CID 101138639
3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile
CID 142177935
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68735810
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
CID 57336134
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile (CID 44611139) is 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile is N#Cc1c(CCCCn2ccnc2)ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1C#N.
What is the InChIKey of 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile?
The InChIKey is RHUOKYINDYHNTD-XDWAVFMPSA-N. The full InChI is InChI=1S/C21H24N4O6/c22-9-14-13(3-1-2-7-25-8-6-24-12-25)4-5-16(15(14)10-23)30-21-20(29)19(28)18(27)17(11-26)31-21/h4-6,8,12,17-21,26-29H,1-3,7,11H2/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile?
3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile has a molecular weight of 428.45 g/mol, XLogP of -0.17, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 44611139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).