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

C29H29N5O3 — CID 4519645

IUPAC2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
SMILESCC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1cccc3ccccc13)c(=O)n2Cc1ccccc1
InChIInChI=1S/C29H29N5O3/c1-20(2)15-16-32-19-30-27-26(32)28(36)34(29(37)33(27)17-21-9-4-3-5-10-21)18-25(35)31-24-14-8-12-22-11-6-7-13-23(22)24/h3-14,19-20H,15-18H2,1-2H3,(H,31,35)
InChIKeyHLZPYIVQYUAPTR-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.25
Rot. Bonds8

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

2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide (PubChem CID 4519645) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
PubChem CID4519645
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
SMILESCC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1cccc3ccccc13)c(=O)n2Cc1ccccc1
InChIInChI=1S/C29H29N5O3/c1-20(2)15-16-32-19-30-27-26(32)28(36)34(29(37)33(27)17-21-9-4-3-5-10-21)18-25(35)31-24-14-8-12-22-11-6-7-13-23(22)24/h3-14,19-20H,15-18H2,1-2H3,(H,31,35)
InChIKeyHLZPYIVQYUAPTR-UHFFFAOYSA-N
XLogP4.25
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 3311804
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 5030995
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-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 4001827
methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
CID 5132337
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-(3-methylbutyl)purine-2,6-dione
CID 3918955
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3578808
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2-fluorophenyl)acetamide
CID 3933075
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chlorophenyl)acetamide
CID 4680324

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide (CID 4519645) is 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide is CC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1cccc3ccccc13)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide?
The InChIKey is HLZPYIVQYUAPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-20(2)15-16-32-19-30-27-26(32)28(36)34(29(37)33(27)17-21-9-4-3-5-10-21)18-25(35)31-24-14-8-12-22-11-6-7-13-23(22)24/h3-14,19-20H,15-18H2,1-2H3,(H,31,35).
What are the key properties of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide?
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 495.58 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 4519645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).