ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate

C22H22N4O5 — CID 3243383

IUPACethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C22H22N4O5/c1-2-31-22(30)16-8-4-6-10-18(16)25-19(27)11-12-23-20(28)13-26-14-24-17-9-5-3-7-15(17)21(26)29/h3-10,14H,2,11-13H2,1H3,(H,23,28)(H,25,27)
InChIKeyGUQSYJWVPVYAGS-UHFFFAOYSA-N
MW422.44 g/mol
LogP1.72
Rot. Bonds8

About ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate

ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate (PubChem CID 3243383) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate
PubChem CID3243383
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Nameethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C22H22N4O5/c1-2-31-22(30)16-8-4-6-10-18(16)25-19(27)11-12-23-20(28)13-26-14-24-17-9-5-3-7-15(17)21(26)29/h3-10,14H,2,11-13H2,1H3,(H,23,28)(H,25,27)
InChIKeyGUQSYJWVPVYAGS-UHFFFAOYSA-N
XLogP1.72
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate (CID 3243383) is ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate?
The InChIKey is GUQSYJWVPVYAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-2-31-22(30)16-8-4-6-10-18(16)25-19(27)11-12-23-20(28)13-26-14-24-17-9-5-3-7-15(17)21(26)29/h3-10,14H,2,11-13H2,1H3,(H,23,28)(H,25,27).
What are the key properties of ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate?
ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate has a molecular weight of 422.44 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 3243383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).