3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate

C22H22N4O4 — CID 7828526

IUPAC3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
SMILESCn1cnc2c1c(=O)n(CCCOC(=O)Cc1ccc3ccccc3c1)c(=O)n2C
InChIInChI=1S/C22H22N4O4/c1-24-14-23-20-19(24)21(28)26(22(29)25(20)2)10-5-11-30-18(27)13-15-8-9-16-6-3-4-7-17(16)12-15/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3
InChIKeyUXTPCPGDCCPQMD-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.76
Rot. Bonds6

About 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate (PubChem CID 7828526) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
PubChem CID7828526
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
SMILESCn1cnc2c1c(=O)n(CCCOC(=O)Cc1ccc3ccccc3c1)c(=O)n2C
InChIInChI=1S/C22H22N4O4/c1-24-14-23-20-19(24)21(28)26(22(29)25(20)2)10-5-11-30-18(27)13-15-8-9-16-6-3-4-7-17(16)12-15/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3
InChIKeyUXTPCPGDCCPQMD-UHFFFAOYSA-N
XLogP1.76
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate 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

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
CID 8911675
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
CID 42984471
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate
CID 18085231
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,5-dimethylbenzoate
CID 18085225
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
CID 84603199
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate
CID 8764103
3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione
CID 86911040
trimethyl-[2-(2-naphthalen-2-ylacetyl)oxyethyl]azanium
CID 15225296
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate?
The IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate (CID 7828526) is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate.
What is the SMILES notation for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate?
The canonical SMILES for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate is Cn1cnc2c1c(=O)n(CCCOC(=O)Cc1ccc3ccccc3c1)c(=O)n2C.
What is the InChIKey of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate?
The InChIKey is UXTPCPGDCCPQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-24-14-23-20-19(24)21(28)26(22(29)25(20)2)10-5-11-30-18(27)13-15-8-9-16-6-3-4-7-17(16)12-15/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3.
What are the key properties of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate?
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate has a molecular weight of 406.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate is sourced from PubChem (CID 7828526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).