5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone

C22H36N4O8 — CID 162024443

IUPAC5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCN(C(=O)CCCC(=O)O)CC1.CC(=O)N1CCNCC1.O=C1CCCC(=O)O1
InChIInChI=1S/C11H18N2O4.C6H12N2O.C5H6O3/c1-9(14)12-5-7-13(8-6-12)10(15)3-2-4-11(16)17;1-6(9)8-4-2-7-3-5-8;6-4-2-1-3-5(7)8-4/h2-8H2,1H3,(H,16,17);7H,2-5H2,1H3;1-3H2
InChIKeyYVEJEMYXWRSFGE-UHFFFAOYSA-N
MW484.55 g/mol
LogP-0.39
Rot. Bonds4

About 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone

5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone (PubChem CID 162024443) has the molecular formula C22H36N4O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone
PubChem CID162024443
Molecular FormulaC22H36N4O8
Molecular Weight484.55 g/mol
Exact Mass484.25
IUPAC Name5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCN(C(=O)CCCC(=O)O)CC1.CC(=O)N1CCNCC1.O=C1CCCC(=O)O1
InChIInChI=1S/C11H18N2O4.C6H12N2O.C5H6O3/c1-9(14)12-5-7-13(8-6-12)10(15)3-2-4-11(16)17;1-6(9)8-4-2-7-3-5-8;6-4-2-1-3-5(7)8-4/h2-8H2,1H3,(H,16,17);7H,2-5H2,1H3;1-3H2
InChIKeyYVEJEMYXWRSFGE-UHFFFAOYSA-N
XLogP-0.39
TPSA153.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone with MolForge

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Related Compounds

6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
CID 2760467
1-(4-acetylpiperazin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 28507184
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
4-(2-oxo-2-piperazin-1-ylethyl)sulfonylbutanoic acid
CID 82182894
6-oxo-6-(3-oxopiperazin-1-yl)hexanoic acid
CID 43447158
1-piperazin-1-ylpentadecan-1-one
CID 126705881
ethene;1-piperazin-1-ylethanone
CID 145071339
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 43447207
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione
CID 158005228
5-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 82848388

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone (CID 162024443) is 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone is CC(=O)N1CCN(C(=O)CCCC(=O)O)CC1.CC(=O)N1CCNCC1.O=C1CCCC(=O)O1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone?
The InChIKey is YVEJEMYXWRSFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4.C6H12N2O.C5H6O3/c1-9(14)12-5-7-13(8-6-12)10(15)3-2-4-11(16)17;1-6(9)8-4-2-7-3-5-8;6-4-2-1-3-5(7)8-4/h2-8H2,1H3,(H,16,17);7H,2-5H2,1H3;1-3H2.
What are the key properties of 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone?
5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone has a molecular weight of 484.55 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-5-oxopentanoic acid;oxane-2,6-dione;1-piperazin-1-ylethanone is sourced from PubChem (CID 162024443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).