[(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate

C21H25ClN4O6 — CID 19850115

IUPAC[(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate
SMILESCC(=O)OC(c1ccccc1Cl)N1C(=O)CN(C(C)C(C)N2CC(=O)NC(=O)C2)CC1=O
InChIInChI=1S/C21H25ClN4O6/c1-12(24-8-17(28)23-18(29)9-24)13(2)25-10-19(30)26(20(31)11-25)21(32-14(3)27)15-6-4-5-7-16(15)22/h4-7,12-13,21H,8-11H2,1-3H3,(H,23,28,29)
InChIKeyPQIKFHFTPPCIMD-UHFFFAOYSA-N
MW464.91 g/mol
LogP0.31
Rot. Bonds6

About [(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate

[(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate (PubChem CID 19850115) has the molecular formula C21H25ClN4O6 and a molecular weight of 464.91 g/mol. Its IUPAC name is [(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate.

Molecular Properties

Compound Name[(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate
PubChem CID19850115
Molecular FormulaC21H25ClN4O6
Molecular Weight464.91 g/mol
Exact Mass464.15
IUPAC Name[(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate
SMILESCC(=O)OC(c1ccccc1Cl)N1C(=O)CN(C(C)C(C)N2CC(=O)NC(=O)C2)CC1=O
InChIInChI=1S/C21H25ClN4O6/c1-12(24-8-17(28)23-18(29)9-24)13(2)25-10-19(30)26(20(31)11-25)21(32-14(3)27)15-6-4-5-7-16(15)22/h4-7,12-13,21H,8-11H2,1-3H3,(H,23,28,29)
InChIKeyPQIKFHFTPPCIMD-UHFFFAOYSA-N
XLogP0.31
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate?
The IUPAC name of [(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate (CID 19850115) is [(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate.
What is the SMILES notation for [(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate?
The canonical SMILES for [(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate is CC(=O)OC(c1ccccc1Cl)N1C(=O)CN(C(C)C(C)N2CC(=O)NC(=O)C2)CC1=O.
What is the InChIKey of [(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate?
The InChIKey is PQIKFHFTPPCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O6/c1-12(24-8-17(28)23-18(29)9-24)13(2)25-10-19(30)26(20(31)11-25)21(32-14(3)27)15-6-4-5-7-16(15)22/h4-7,12-13,21H,8-11H2,1-3H3,(H,23,28,29).
What are the key properties of [(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate?
[(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate has a molecular weight of 464.91 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate is sourced from PubChem (CID 19850115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).