7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione

C22H30N4O3 — CID 3389763

IUPAC7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione
SMILESCCCCC(CC)CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H30N4O3/c1-5-7-11-16(6-2)14-15-26-18-19(24(3)22(28)25(4)20(18)27)23-21(26)29-17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14-15H2,1-4H3
InChIKeyWPHMCQWAWFSFMP-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.83
Rot. Bonds9

About 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione

7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione (PubChem CID 3389763) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione.

Molecular Properties

Compound Name7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione
PubChem CID3389763
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione
SMILESCCCCC(CC)CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H30N4O3/c1-5-7-11-16(6-2)14-15-26-18-19(24(3)22(28)25(4)20(18)27)23-21(26)29-17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14-15H2,1-4H3
InChIKeyWPHMCQWAWFSFMP-UHFFFAOYSA-N
XLogP3.83
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione with MolForge

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Related Compounds

7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate
CID 4236224
4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde
CID 162654602
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 5177216
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4280650
8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 130445676
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The IUPAC name of 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione (CID 3389763) is 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione.
What is the SMILES notation for 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The canonical SMILES for 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione is CCCCC(CC)CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The InChIKey is WPHMCQWAWFSFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-7-11-16(6-2)14-15-26-18-19(24(3)22(28)25(4)20(18)27)23-21(26)29-17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14-15H2,1-4H3.
What are the key properties of 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione?
7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione has a molecular weight of 398.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione is sourced from PubChem (CID 3389763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).