2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide

C28H27N5O3 — CID 3311804

IUPAC2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc3ccccc13)c(=O)n2Cc1ccccc1
InChIInChI=1S/C28H27N5O3/c1-19(2)15-31-18-29-26-25(31)27(35)33(28(36)32(26)16-20-9-4-3-5-10-20)17-24(34)30-23-14-8-12-21-11-6-7-13-22(21)23/h3-14,18-19H,15-17H2,1-2H3,(H,30,34)
InChIKeyPDHRGQMDAQMZLR-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.86
Rot. Bonds7

About 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide

2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide (PubChem CID 3311804) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
PubChem CID3311804
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc3ccccc13)c(=O)n2Cc1ccccc1
InChIInChI=1S/C28H27N5O3/c1-19(2)15-31-18-29-26-25(31)27(35)33(28(36)32(26)16-20-9-4-3-5-10-20)17-24(34)30-23-14-8-12-21-11-6-7-13-22(21)23/h3-14,18-19H,15-17H2,1-2H3,(H,30,34)
InChIKeyPDHRGQMDAQMZLR-UHFFFAOYSA-N
XLogP3.86
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chlorophenyl)acetamide
CID 4680324
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 112784056
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 33109910
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3303447
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 5030995
N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide
CID 9116330
N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide
CID 24554610
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3875371
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 4990626
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide (CID 3311804) is 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide is CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc3ccccc13)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide?
The InChIKey is PDHRGQMDAQMZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-19(2)15-31-18-29-26-25(31)27(35)33(28(36)32(26)16-20-9-4-3-5-10-20)17-24(34)30-23-14-8-12-21-11-6-7-13-22(21)23/h3-14,18-19H,15-17H2,1-2H3,(H,30,34).
What are the key properties of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide?
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 481.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 3311804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).