1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one

C23H22N4O2 — CID 69014896

IUPAC1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one
SMILESCCOC=Cc1nc2c(=O)n(Cc3ccccc3)cnc2n1Cc1ccccc1
InChIInChI=1S/C23H22N4O2/c1-2-29-14-13-20-25-21-22(27(20)16-19-11-7-4-8-12-19)24-17-26(23(21)28)15-18-9-5-3-6-10-18/h3-14,17H,2,15-16H2,1H3
InChIKeyAKRAPPMMVBFIFV-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.70
Rot. Bonds7

About 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one

1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one (PubChem CID 69014896) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one.

Molecular Properties

Compound Name1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one
PubChem CID69014896
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one
SMILESCCOC=Cc1nc2c(=O)n(Cc3ccccc3)cnc2n1Cc1ccccc1
InChIInChI=1S/C23H22N4O2/c1-2-29-14-13-20-25-21-22(27(20)16-19-11-7-4-8-12-19)24-17-26(23(21)28)15-18-9-5-3-6-10-18/h3-14,17H,2,15-16H2,1H3
InChIKeyAKRAPPMMVBFIFV-UHFFFAOYSA-N
XLogP3.70
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one?
The IUPAC name of 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one (CID 69014896) is 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one.
What is the SMILES notation for 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one?
The canonical SMILES for 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one is CCOC=Cc1nc2c(=O)n(Cc3ccccc3)cnc2n1Cc1ccccc1.
What is the InChIKey of 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one?
The InChIKey is AKRAPPMMVBFIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-2-29-14-13-20-25-21-22(27(20)16-19-11-7-4-8-12-19)24-17-26(23(21)28)15-18-9-5-3-6-10-18/h3-14,17H,2,15-16H2,1H3.
What are the key properties of 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one?
1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one has a molecular weight of 386.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one is sourced from PubChem (CID 69014896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).