2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide

C28H25N5O4 — CID 3976160

IUPAC2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C28H25N5O4/c1-37-23-14-8-13-22(15-23)30-24(34)18-33-27(35)25-26(29-19-31(25)16-20-9-4-2-5-10-20)32(28(33)36)17-21-11-6-3-7-12-21/h2-15,19H,16-18H2,1H3,(H,30,34)
InChIKeyIQLSPAQFKFWTAA-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.10
Rot. Bonds8

About 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide

2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide (PubChem CID 3976160) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide
PubChem CID3976160
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C28H25N5O4/c1-37-23-14-8-13-22(15-23)30-24(34)18-33-27(35)25-26(29-19-31(25)16-20-9-4-2-5-10-20)32(28(33)36)17-21-11-6-3-7-12-21/h2-15,19H,16-18H2,1H3,(H,30,34)
InChIKeyIQLSPAQFKFWTAA-UHFFFAOYSA-N
XLogP3.10
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide (CID 3976160) is 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1.
What is the InChIKey of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide?
The InChIKey is IQLSPAQFKFWTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-37-23-14-8-13-22(15-23)30-24(34)18-33-27(35)25-26(29-19-31(25)16-20-9-4-2-5-10-20)32(28(33)36)17-21-11-6-3-7-12-21/h2-15,19H,16-18H2,1H3,(H,30,34).
What are the key properties of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide?
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide has a molecular weight of 495.54 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3976160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).