2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide

C26H25N5O4 — CID 55510124

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NCC#Cc1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H25N5O4/c1-35-16-15-29-19-28-24-23(29)25(33)31(26(34)30(24)17-21-11-6-3-7-12-21)18-22(32)27-14-8-13-20-9-4-2-5-10-20/h2-7,9-12,19H,14-18H2,1H3,(H,27,32)
InChIKeyZEBIHPMIJIHOMB-UHFFFAOYSA-N
MW471.52 g/mol
LogP1.22
Rot. Bonds8

About 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide (PubChem CID 55510124) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide
PubChem CID55510124
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NCC#Cc1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H25N5O4/c1-35-16-15-29-19-28-24-23(29)25(33)31(26(34)30(24)17-21-11-6-3-7-12-21)18-22(32)27-14-8-13-20-9-4-2-5-10-20/h2-7,9-12,19H,14-18H2,1H3,(H,27,32)
InChIKeyZEBIHPMIJIHOMB-UHFFFAOYSA-N
XLogP1.22
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide (CID 55510124) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide is COCCn1cnc2c1c(=O)n(CC(=O)NCC#Cc1ccccc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide?
The InChIKey is ZEBIHPMIJIHOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-35-16-15-29-19-28-24-23(29)25(33)31(26(34)30(24)17-21-11-6-3-7-12-21)18-22(32)27-14-8-13-20-9-4-2-5-10-20/h2-7,9-12,19H,14-18H2,1H3,(H,27,32).
What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide?
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide has a molecular weight of 471.52 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide is sourced from PubChem (CID 55510124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).