ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate

C21H22N5O5+ — CID 78370450

IUPACethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)c[n+]3c2N=C2C3C(=O)N(CC(C)=O)C(=O)N2C)cc1
InChIInChI=1S/C21H22N5O5/c1-5-31-19(29)14-6-8-15(9-7-14)26-12(2)10-24-16-17(22-20(24)26)23(4)21(30)25(18(16)28)11-13(3)27/h6-10,16H,5,11H2,1-4H3/q+1
InChIKeySZSOSGPEWJZPNK-UHFFFAOYSA-N
MW424.44 g/mol
LogP1.32
Rot. Bonds5

About ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate

ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate (PubChem CID 78370450) has the molecular formula C21H22N5O5+ and a molecular weight of 424.44 g/mol. Its IUPAC name is ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
PubChem CID78370450
Molecular FormulaC21H22N5O5+
Molecular Weight424.44 g/mol
Exact Mass424.16
IUPAC Nameethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)c[n+]3c2N=C2C3C(=O)N(CC(C)=O)C(=O)N2C)cc1
InChIInChI=1S/C21H22N5O5/c1-5-31-19(29)14-6-8-15(9-7-14)26-12(2)10-24-16-17(22-20(24)26)23(4)21(30)25(18(16)28)11-13(3)27/h6-10,16H,5,11H2,1-4H3/q+1
InChIKeySZSOSGPEWJZPNK-UHFFFAOYSA-N
XLogP1.32
TPSA105.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate
CID 73281029
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate
CID 73281605
2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide
CID 73402169
ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73448608
ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73284214
methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276746
4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305524
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate?
The IUPAC name of ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate (CID 78370450) is ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate?
The canonical SMILES for ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)c[n+]3c2N=C2C3C(=O)N(CC(C)=O)C(=O)N2C)cc1.
What is the InChIKey of ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate?
The InChIKey is SZSOSGPEWJZPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N5O5/c1-5-31-19(29)14-6-8-15(9-7-14)26-12(2)10-24-16-17(22-20(24)26)23(4)21(30)25(18(16)28)11-13(3)27/h6-10,16H,5,11H2,1-4H3/q+1.
What are the key properties of ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate?
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate has a molecular weight of 424.44 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate is sourced from PubChem (CID 78370450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).