[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

C26H30N2O4 — CID 55521152

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)CCC2)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N2O4/c29-24(23-10-9-21-7-4-8-22(21)17-23)11-12-26(31)32-19-25(30)28-15-13-27(14-16-28)18-20-5-2-1-3-6-20/h1-3,5-6,9-10,17H,4,7-8,11-16,18-19H2
InChIKeyBXRCXVTWGQJSLJ-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.03
Rot. Bonds8

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (PubChem CID 55521152) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
PubChem CID55521152
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)CCC2)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N2O4/c29-24(23-10-9-21-7-4-8-22(21)17-23)11-12-26(31)32-19-25(30)28-15-13-27(14-16-28)18-20-5-2-1-3-6-20/h1-3,5-6,9-10,17H,4,7-8,11-16,18-19H2
InChIKeyBXRCXVTWGQJSLJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55356059
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butane-1,4-dione
CID 35678899
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8588484
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55475075
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 35104816
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010275
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
CID 19375517
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 55479261
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 40690495
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate
CID 78760203

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (CID 55521152) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is O=C(CCC(=O)c1ccc2c(c1)CCC2)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The InChIKey is BXRCXVTWGQJSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c29-24(23-10-9-21-7-4-8-22(21)17-23)11-12-26(31)32-19-25(30)28-15-13-27(14-16-28)18-20-5-2-1-3-6-20/h1-3,5-6,9-10,17H,4,7-8,11-16,18-19H2.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate has a molecular weight of 434.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is sourced from PubChem (CID 55521152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).