[6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate

C20H17N3O4 — CID 69132886

IUPAC[6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(C=c2[nH]c(=O)c(=CCc3ccccc3)[nH]c2=O)nc1
InChIInChI=1S/C20H17N3O4/c1-13(24)27-16-9-8-15(21-12-16)11-18-20(26)22-17(19(25)23-18)10-7-14-5-3-2-4-6-14/h2-6,8-12H,7H2,1H3,(H,22,26)(H,23,25)
InChIKeyBLLKAASUNHOEBB-UHFFFAOYSA-N
MW363.37 g/mol
LogP0.24
Rot. Bonds4

About [6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate

[6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate (PubChem CID 69132886) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is [6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate
PubChem CID69132886
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name[6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(C=c2[nH]c(=O)c(=CCc3ccccc3)[nH]c2=O)nc1
InChIInChI=1S/C20H17N3O4/c1-13(24)27-16-9-8-15(21-12-16)11-18-20(26)22-17(19(25)23-18)10-7-14-5-3-2-4-6-14/h2-6,8-12H,7H2,1H3,(H,22,26)(H,23,25)
InChIKeyBLLKAASUNHOEBB-UHFFFAOYSA-N
XLogP0.24
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate?
The IUPAC name of [6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate (CID 69132886) is [6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate.
What is the SMILES notation for [6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate?
The canonical SMILES for [6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate is CC(=O)Oc1ccc(C=c2[nH]c(=O)c(=CCc3ccccc3)[nH]c2=O)nc1.
What is the InChIKey of [6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate?
The InChIKey is BLLKAASUNHOEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-13(24)27-16-9-8-15(21-12-16)11-18-20(26)22-17(19(25)23-18)10-7-14-5-3-2-4-6-14/h2-6,8-12H,7H2,1H3,(H,22,26)(H,23,25).
What are the key properties of [6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate?
[6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate has a molecular weight of 363.37 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3,6-dioxo-5-(2-phenylethylidene)piperazin-2-ylidene]methyl]-3-pyridinyl] acetate is sourced from PubChem (CID 69132886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).