dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate

C23H23N3O7 — CID 2979988

IUPACdimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C23H23N3O7/c1-32-22(30)15-10-16(23(31)33-2)12-17(11-15)25-19(27)13-18-20(28)24-8-9-26(18)21(29)14-6-4-3-5-7-14/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyDXZCEUADEZEFOT-UHFFFAOYSA-N
MW453.45 g/mol
LogP1.23
Rot. Bonds6

About dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2979988) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID2979988
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Namedimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C23H23N3O7/c1-32-22(30)15-10-16(23(31)33-2)12-17(11-15)25-19(27)13-18-20(28)24-8-9-26(18)21(29)14-6-4-3-5-7-14/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyDXZCEUADEZEFOT-UHFFFAOYSA-N
XLogP1.23
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate (CID 2979988) is dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is DXZCEUADEZEFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-32-22(30)15-10-16(23(31)33-2)12-17(11-15)25-19(27)13-18-20(28)24-8-9-26(18)21(29)14-6-4-3-5-7-14/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 453.45 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(1-benzoyl-3-oxopiperazin-2-yl)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2979988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).