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

C23H18N4O3 — CID 70662761

IUPAC(3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C/c2ccccc2)c(=O)[nH]/c1=C\c1ccc(OCc2ccncc2)cn1
InChIInChI=1S/C23H18N4O3/c28-22-20(12-16-4-2-1-3-5-16)26-23(29)21(27-22)13-18-6-7-19(14-25-18)30-15-17-8-10-24-11-9-17/h1-14H,15H2,(H,26,29)(H,27,28)/b20-12+,21-13-
InChIKeyVRCPIVGIUZZPET-STLXZYOISA-N
MW398.42 g/mol
LogP1.09
Rot. Bonds5

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

(3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione (PubChem CID 70662761) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione
PubChem CID70662761
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name(3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C/c2ccccc2)c(=O)[nH]/c1=C\c1ccc(OCc2ccncc2)cn1
InChIInChI=1S/C23H18N4O3/c28-22-20(12-16-4-2-1-3-5-16)26-23(29)21(27-22)13-18-6-7-19(14-25-18)30-15-17-8-10-24-11-9-17/h1-14H,15H2,(H,26,29)(H,27,28)/b20-12+,21-13-
InChIKeyVRCPIVGIUZZPET-STLXZYOISA-N
XLogP1.09
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione (CID 70662761) is (3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione is O=c1[nH]/c(=C/c2ccccc2)c(=O)[nH]/c1=C\c1ccc(OCc2ccncc2)cn1.
What is the InChIKey of (3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione?
The InChIKey is VRCPIVGIUZZPET-STLXZYOISA-N. The full InChI is InChI=1S/C23H18N4O3/c28-22-20(12-16-4-2-1-3-5-16)26-23(29)21(27-22)13-18-6-7-19(14-25-18)30-15-17-8-10-24-11-9-17/h1-14H,15H2,(H,26,29)(H,27,28)/b20-12+,21-13-.
What are the key properties of (3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione?
(3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione has a molecular weight of 398.42 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-3-benzylidene-6-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 70662761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).