ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate

C24H21N5O6 — CID 53088109

IUPACethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2nc(-c3ccc(C)cc3)nc(C(N)=O)c21
InChIInChI=1S/C24H21N5O6/c1-3-33-18(30)11-28-20-19(21(25)31)26-22(14-6-4-13(2)5-7-14)27-23(20)29(24(28)32)15-8-9-16-17(10-15)35-12-34-16/h4-10H,3,11-12H2,1-2H3,(H2,25,31)
InChIKeyIEVZKSLNOOSXAX-UHFFFAOYSA-N
MW475.46 g/mol
LogP1.95
Rot. Bonds6

About ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate

ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate (PubChem CID 53088109) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate
PubChem CID53088109
Molecular FormulaC24H21N5O6
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Nameethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2nc(-c3ccc(C)cc3)nc(C(N)=O)c21
InChIInChI=1S/C24H21N5O6/c1-3-33-18(30)11-28-20-19(21(25)31)26-22(14-6-4-13(2)5-7-14)27-23(20)29(24(28)32)15-8-9-16-17(10-15)35-12-34-16/h4-10H,3,11-12H2,1-2H3,(H2,25,31)
InChIKeyIEVZKSLNOOSXAX-UHFFFAOYSA-N
XLogP1.95
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
CID 53088263
ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate
CID 53088336
9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide
CID 53043709
ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088334
9-(3,4-dimethylphenyl)-7-methyl-2-(4-methylphenyl)-8-oxopurine-6-carboxamide
CID 53008362
ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088278
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide
CID 53088211
2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088202
ethyl 2-[2-(1,3-benzodioxol-5-yl)-4,5-diphenylimidazol-1-yl]acetate
CID 3271634
9-(3,4-dimethylphenyl)-7-ethyl-2-(2-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088313
9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide
CID 7599504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate (CID 53088109) is ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate is CCOC(=O)Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2nc(-c3ccc(C)cc3)nc(C(N)=O)c21.
What is the InChIKey of ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate?
The InChIKey is IEVZKSLNOOSXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O6/c1-3-33-18(30)11-28-20-19(21(25)31)26-22(14-6-4-13(2)5-7-14)27-23(20)29(24(28)32)15-8-9-16-17(10-15)35-12-34-16/h4-10H,3,11-12H2,1-2H3,(H2,25,31).
What are the key properties of ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate?
ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate has a molecular weight of 475.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate is sourced from PubChem (CID 53088109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).