ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate

C25H26N2O6 — CID 121307592

IUPACethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(C)=O)C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C25H26N2O6/c1-3-33-21(29)15-17-25(16-14-18(2)28)22(30)26(19-10-6-4-7-11-19)24(32)27(23(25)31)20-12-8-5-9-13-20/h4-13H,3,14-17H2,1-2H3
InChIKeyHHAPUAHMIZQKPV-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.89
Rot. Bonds9

About ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate

ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate (PubChem CID 121307592) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate
PubChem CID121307592
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Nameethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(C)=O)C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C25H26N2O6/c1-3-33-21(29)15-17-25(16-14-18(2)28)22(30)26(19-10-6-4-7-11-19)24(32)27(23(25)31)20-12-8-5-9-13-20/h4-13H,3,14-17H2,1-2H3
InChIKeyHHAPUAHMIZQKPV-UHFFFAOYSA-N
XLogP3.89
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate?
The IUPAC name of ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate (CID 121307592) is ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate is CCOC(=O)CCC1(CCC(C)=O)C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate?
The InChIKey is HHAPUAHMIZQKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-3-33-21(29)15-17-25(16-14-18(2)28)22(30)26(19-10-6-4-7-11-19)24(32)27(23(25)31)20-12-8-5-9-13-20/h4-13H,3,14-17H2,1-2H3.
What are the key properties of ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate?
ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate has a molecular weight of 450.49 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate is sourced from PubChem (CID 121307592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).