3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione

C23H22N4O3 — CID 11235036

IUPAC3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccc(OC)cc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H22N4O3/c1-3-13-26-22(28)20-21(27(23(26)29)15-17-7-5-4-6-8-17)24-16-25(20)14-18-9-11-19(30-2)12-10-18/h3-12,16H,1,13-15H2,2H3
InChIKeyYNVHFCQGYHJWEW-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.65
Rot. Bonds7

About 3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione

3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione (PubChem CID 11235036) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
PubChem CID11235036
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccc(OC)cc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H22N4O3/c1-3-13-26-22(28)20-21(27(23(26)29)15-17-7-5-4-6-8-17)24-16-25(20)14-18-9-11-19(30-2)12-10-18/h3-12,16H,1,13-15H2,2H3
InChIKeyYNVHFCQGYHJWEW-UHFFFAOYSA-N
XLogP2.65
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one
CID 153283042
3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3923214
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione
CID 11338548
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517
7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione
CID 10430100
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3577760
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060788

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione (CID 11235036) is 3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2Cc2ccc(OC)cc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The InChIKey is YNVHFCQGYHJWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-13-26-22(28)20-21(27(23(26)29)15-17-7-5-4-6-8-17)24-16-25(20)14-18-9-11-19(30-2)12-10-18/h3-12,16H,1,13-15H2,2H3.
What are the key properties of 3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione has a molecular weight of 402.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 11235036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).