6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione

C29H23N5O3 — CID 70662792

IUPAC6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione
SMILESO=c1[nH]c(=Cc2ccc(OCc3ccncc3)cn2)c(=O)n(Cc2ccncc2)c1=Cc1ccccc1
InChIInChI=1S/C29H23N5O3/c35-28-27(16-21-4-2-1-3-5-21)34(19-22-8-12-30-13-9-22)29(36)26(33-28)17-24-6-7-25(18-32-24)37-20-23-10-14-31-15-11-23/h1-18H,19-20H2,(H,33,35)
InChIKeyUORSKLIAEZNSER-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.01
Rot. Bonds7

About 6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione

6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione (PubChem CID 70662792) has the molecular formula C29H23N5O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione
PubChem CID70662792
Molecular FormulaC29H23N5O3
Molecular Weight489.54 g/mol
Exact Mass489.18
IUPAC Name6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione
SMILESO=c1[nH]c(=Cc2ccc(OCc3ccncc3)cn2)c(=O)n(Cc2ccncc2)c1=Cc1ccccc1
InChIInChI=1S/C29H23N5O3/c35-28-27(16-21-4-2-1-3-5-21)34(19-22-8-12-30-13-9-22)29(36)26(33-28)17-24-6-7-25(18-32-24)37-20-23-10-14-31-15-11-23/h1-18H,19-20H2,(H,33,35)
InChIKeyUORSKLIAEZNSER-UHFFFAOYSA-N
XLogP2.01
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione (CID 70662792) is 6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione is O=c1[nH]c(=Cc2ccc(OCc3ccncc3)cn2)c(=O)n(Cc2ccncc2)c1=Cc1ccccc1.
What is the InChIKey of 6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
The InChIKey is UORSKLIAEZNSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3/c35-28-27(16-21-4-2-1-3-5-21)34(19-22-8-12-30-13-9-22)29(36)26(33-28)17-24-6-7-25(18-32-24)37-20-23-10-14-31-15-11-23/h1-18H,19-20H2,(H,33,35).
What are the key properties of 6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione has a molecular weight of 489.54 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylidene-3-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]-1-(pyridin-4-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 70662792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).