3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid

C23H23BrN4O6 — CID 11191803

IUPAC3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C23H23BrN4O6/c24-16-3-7-18(8-4-16)34-17-5-1-15(2-6-17)23(20(31)25-22(33)26-21(23)32)28-13-11-27(12-14-28)10-9-19(29)30/h1-8H,9-14H2,(H,29,30)(H2,25,26,31,32,33)
InChIKeyVQFRAJKJRLAZOI-UHFFFAOYSA-N
MW531.36 g/mol
LogP1.89
Rot. Bonds7

About 3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid (PubChem CID 11191803) has the molecular formula C23H23BrN4O6 and a molecular weight of 531.36 g/mol. Its IUPAC name is 3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid
PubChem CID11191803
Molecular FormulaC23H23BrN4O6
Molecular Weight531.36 g/mol
Exact Mass530.08
IUPAC Name3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C23H23BrN4O6/c24-16-3-7-18(8-4-16)34-17-5-1-15(2-6-17)23(20(31)25-22(33)26-21(23)32)28-13-11-27(12-14-28)10-9-19(29)30/h1-8H,9-14H2,(H,29,30)(H2,25,26,31,32,33)
InChIKeyVQFRAJKJRLAZOI-UHFFFAOYSA-N
XLogP1.89
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid (CID 11191803) is 3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1.
What is the InChIKey of 3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid?
The InChIKey is VQFRAJKJRLAZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O6/c24-16-3-7-18(8-4-16)34-17-5-1-15(2-6-17)23(20(31)25-22(33)26-21(23)32)28-13-11-27(12-14-28)10-9-19(29)30/h1-8H,9-14H2,(H,29,30)(H2,25,26,31,32,33).
What are the key properties of 3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid has a molecular weight of 531.36 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 11191803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).