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

C28H32N2O7 — CID 121307903

IUPACethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)N(CCC(=O)OCC)C(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C28H32N2O7/c1-3-36-23(31)15-17-29-25(33)28(19-21-11-7-5-8-12-21,20-22-13-9-6-10-14-22)26(34)30(27(29)35)18-16-24(32)37-4-2/h5-14H,3-4,15-20H2,1-2H3
InChIKeyHUWDUTGJAREUJE-UHFFFAOYSA-N
MW508.57 g/mol
LogP3.16
Rot. Bonds12

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

ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate (PubChem CID 121307903) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
PubChem CID121307903
Molecular FormulaC28H32N2O7
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Nameethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)N(CCC(=O)OCC)C(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C28H32N2O7/c1-3-36-23(31)15-17-29-25(33)28(19-21-11-7-5-8-12-21,20-22-13-9-6-10-14-22)26(34)30(27(29)35)18-16-24(32)37-4-2/h5-14H,3-4,15-20H2,1-2H3
InChIKeyHUWDUTGJAREUJE-UHFFFAOYSA-N
XLogP3.16
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate
CID 121307585
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
CID 64835654
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
ethyl 2-phenylacetate
CID 7590
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
ethyl 3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 43242890
ethyl 3-[(2S,5R)-2-benzyl-1-methyl-6-oxo-2,5-dihydropyridin-5-yl]propanoate
CID 101353145
ethyl 3-(5-amino-3,3-dimethyl-2-oxoindol-1-yl)propanoate
CID 58811918
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
ethyl 2-phenylacetate;hydrate
CID 141257001

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate?
The IUPAC name of ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate (CID 121307903) is ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate is CCOC(=O)CCN1C(=O)N(CCC(=O)OCC)C(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate?
The InChIKey is HUWDUTGJAREUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-3-36-23(31)15-17-29-25(33)28(19-21-11-7-5-8-12-21,20-22-13-9-6-10-14-22)26(34)30(27(29)35)18-16-24(32)37-4-2/h5-14H,3-4,15-20H2,1-2H3.
What are the key properties of ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate?
ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate has a molecular weight of 508.57 g/mol, XLogP of 3.16, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate is sourced from PubChem (CID 121307903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).