ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate

C20H24N2O7 — CID 121307935

IUPACethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H24N2O7/c1-3-28-15(23)10-12-20(13-11-16(24)29-4-2)17(25)21-19(27)22(18(20)26)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,21,25,27)
InChIKeyDKEYGYNWTXJWGR-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.94
Rot. Bonds9

About ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate

ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate (PubChem CID 121307935) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate
PubChem CID121307935
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Nameethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H24N2O7/c1-3-28-15(23)10-12-20(13-11-16(24)29-4-2)17(25)21-19(27)22(18(20)26)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,21,25,27)
InChIKeyDKEYGYNWTXJWGR-UHFFFAOYSA-N
XLogP1.94
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-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-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate?
The IUPAC name of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate (CID 121307935) is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate is CCOC(=O)CCC1(CCC(=O)OCC)C(=O)NC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate?
The InChIKey is DKEYGYNWTXJWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-3-28-15(23)10-12-20(13-11-16(24)29-4-2)17(25)21-19(27)22(18(20)26)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,21,25,27).
What are the key properties of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate?
ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate has a molecular weight of 404.42 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate is sourced from PubChem (CID 121307935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).