5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile

C20H20N4O5 — CID 7315421

IUPAC5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile
SMILESN#Cc1ncc(-c2ccc3c(c2)OCCOCCOCCOCCO3)nc1C#N
InChIInChI=1S/C20H20N4O5/c21-12-16-17(13-22)24-18(14-23-16)15-1-2-19-20(11-15)29-10-8-27-6-4-25-3-5-26-7-9-28-19/h1-2,11,14H,3-10H2
InChIKeyYUFKRFBOVWWJRJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.71
Rot. Bonds1

About 5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile

5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile (PubChem CID 7315421) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile
PubChem CID7315421
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile
SMILESN#Cc1ncc(-c2ccc3c(c2)OCCOCCOCCOCCO3)nc1C#N
InChIInChI=1S/C20H20N4O5/c21-12-16-17(13-22)24-18(14-23-16)15-1-2-19-20(11-15)29-10-8-27-6-4-25-3-5-26-7-9-28-19/h1-2,11,14H,3-10H2
InChIKeyYUFKRFBOVWWJRJ-UHFFFAOYSA-N
XLogP1.71
TPSA119.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 3280
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CID 3129237
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CID 23276310
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CID 44129642
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CID 782414

Frequently Asked Questions

What is the IUPAC name of 5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile?
The IUPAC name of 5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile (CID 7315421) is 5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile is N#Cc1ncc(-c2ccc3c(c2)OCCOCCOCCOCCO3)nc1C#N.
What is the InChIKey of 5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile?
The InChIKey is YUFKRFBOVWWJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c21-12-16-17(13-22)24-18(14-23-16)15-1-2-19-20(11-15)29-10-8-27-6-4-25-3-5-26-7-9-28-19/h1-2,11,14H,3-10H2.
What are the key properties of 5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile?
5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile has a molecular weight of 396.40 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 7315421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).