2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

C24H25N5O5 — CID 3080969

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)OCCn3cnc4c3c(=O)n(C)c(=O)n4C)n2C)cc1
InChIInChI=1S/C24H25N5O5/c1-15-5-7-16(8-6-15)21(31)18-10-9-17(26(18)2)13-19(30)34-12-11-29-14-25-22-20(29)23(32)28(4)24(33)27(22)3/h5-10,14H,11-13H2,1-4H3
InChIKeyTYIRBZOAKBEYEJ-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.10
Rot. Bonds7

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate (PubChem CID 3080969) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
PubChem CID3080969
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)OCCn3cnc4c3c(=O)n(C)c(=O)n4C)n2C)cc1
InChIInChI=1S/C24H25N5O5/c1-15-5-7-16(8-6-15)21(31)18-10-9-17(26(18)2)13-19(30)34-12-11-29-14-25-22-20(29)23(32)28(4)24(33)27(22)3/h5-10,14H,11-13H2,1-4H3
InChIKeyTYIRBZOAKBEYEJ-UHFFFAOYSA-N
XLogP1.10
TPSA110.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate with MolForge

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Related Compounds

Ethyl 2-(4-methylphenyl)-alpha-oxoimidazo(1,2-a)pyridine-3-acetate
CID 4962038
[2-(4-Methylphenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 3529980
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 2997990
methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate
CID 90682808
1H-Pyrrole-2-acetamide, 1-methyl-5-(4-methylbenzoyl)-N-(2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl)-
CID 3062666
methyl 6-(1,3-dimethyl-2,4-dioxo-7-phenyl-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)hexanoate
CID 5298985
ethyl 4-[1,3,6-trimethyl-7-(4-methylphenyl)-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl]benzoate
CID 5302135
ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3000030
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 24687424
Methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate
CID 134208824
2-[4-[[3-Ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid
CID 134220521
[2-[4-(Hexanoylamino)phenyl]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16275406

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate (CID 3080969) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate is Cc1ccc(C(=O)c2ccc(CC(=O)OCCn3cnc4c3c(=O)n(C)c(=O)n4C)n2C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The InChIKey is TYIRBZOAKBEYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-15-5-7-16(8-6-15)21(31)18-10-9-17(26(18)2)13-19(30)34-12-11-29-14-25-22-20(29)23(32)28(4)24(33)27(22)3/h5-10,14H,11-13H2,1-4H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate has a molecular weight of 463.49 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate is sourced from PubChem (CID 3080969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).