3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione

C25H26N4O4 — CID 17434795

IUPAC3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione
SMILESCCCCn1cnc2c1c(=O)n(CC1COc3ccccc3O1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H26N4O4/c1-2-3-13-27-17-26-23-22(27)24(30)29(25(31)28(23)14-18-9-5-4-6-10-18)15-19-16-32-20-11-7-8-12-21(20)33-19/h4-12,17,19H,2-3,13-16H2,1H3
InChIKeyPZNSUFFTNBBWRM-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.05
Rot. Bonds7

About 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione

3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione (PubChem CID 17434795) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione
PubChem CID17434795
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione
SMILESCCCCn1cnc2c1c(=O)n(CC1COc3ccccc3O1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H26N4O4/c1-2-3-13-27-17-26-23-22(27)24(30)29(25(31)28(23)14-18-9-5-4-6-10-18)15-19-16-32-20-11-7-8-12-21(20)33-19/h4-12,17,19H,2-3,13-16H2,1H3
InChIKeyPZNSUFFTNBBWRM-UHFFFAOYSA-N
XLogP3.05
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione
CID 17410118
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide
CID 40975189
1-benzyl-7-butyl-3H-purine-2,6-dione
CID 101429168
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
7-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827896
3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 26056219
3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione
CID 17402993
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 40730819
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 17394281
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione (CID 17434795) is 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione is CCCCn1cnc2c1c(=O)n(CC1COc3ccccc3O1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione?
The InChIKey is PZNSUFFTNBBWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-2-3-13-27-17-26-23-22(27)24(30)29(25(31)28(23)14-18-9-5-4-6-10-18)15-19-16-32-20-11-7-8-12-21(20)33-19/h4-12,17,19H,2-3,13-16H2,1H3.
What are the key properties of 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione?
3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione has a molecular weight of 446.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 17434795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).