ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate

C22H26N4O4 — CID 46047604

IUPACethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate
SMILESC=CCn1c(=O)c2c(ncn2C(C)C(=O)OCC)n(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C22H26N4O4/c1-6-12-24-20(27)18-19(23-13-25(18)15(5)21(28)30-7-2)26(22(24)29)17-10-8-16(9-11-17)14(3)4/h6,8-11,13-15H,1,7,12H2,2-5H3
InChIKeyOSGKICJTJSWHIP-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.78
Rot. Bonds7

About ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate

ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate (PubChem CID 46047604) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate
PubChem CID46047604
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Nameethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate
SMILESC=CCn1c(=O)c2c(ncn2C(C)C(=O)OCC)n(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C22H26N4O4/c1-6-12-24-20(27)18-19(23-13-25(18)15(5)21(28)30-7-2)26(22(24)29)17-10-8-16(9-11-17)14(3)4/h6,8-11,13-15H,1,7,12H2,2-5H3
InChIKeyOSGKICJTJSWHIP-UHFFFAOYSA-N
XLogP2.78
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-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 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate?
The IUPAC name of ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate (CID 46047604) is ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate?
The canonical SMILES for ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate is C=CCn1c(=O)c2c(ncn2C(C)C(=O)OCC)n(-c2ccc(C(C)C)cc2)c1=O.
What is the InChIKey of ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate?
The InChIKey is OSGKICJTJSWHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-6-12-24-20(27)18-19(23-13-25(18)15(5)21(28)30-7-2)26(22(24)29)17-10-8-16(9-11-17)14(3)4/h6,8-11,13-15H,1,7,12H2,2-5H3.
What are the key properties of ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate?
ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate has a molecular weight of 410.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate is sourced from PubChem (CID 46047604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).