8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

C29H34N4O5 — CID 3073663

IUPAC8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OCc4ccccc4)c(OC)c3)n2C)n(CCC)c1=O
InChIInChI=1S/C29H34N4O5/c1-6-15-32-27-25(28(34)33(16-7-2)29(32)35)31(3)24(30-27)14-13-21-17-22(36-4)26(23(18-21)37-5)38-19-20-11-9-8-10-12-20/h8-14,17-18H,6-7,15-16,19H2,1-5H3
InChIKeyIZDDKNWPPIIMDW-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.48
Rot. Bonds11

About 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 3073663) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID3073663
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OCc4ccccc4)c(OC)c3)n2C)n(CCC)c1=O
InChIInChI=1S/C29H34N4O5/c1-6-15-32-27-25(28(34)33(16-7-2)29(32)35)31(3)24(30-27)14-13-21-17-22(36-4)26(23(18-21)37-5)38-19-20-11-9-8-10-12-20/h8-14,17-18H,6-7,15-16,19H2,1-5H3
InChIKeyIZDDKNWPPIIMDW-UHFFFAOYSA-N
XLogP4.48
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione with MolForge

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Related Compounds

8-[2-(4-methoxynaphthalen-1-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 3073693
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
CID 5461878
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074085
8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 10854786
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione;ethene;3-ethyl-8-[(E)-2-(3-methoxy-4-methylphenyl)ethenyl]-1,7-dimethylpurine-2,6-dione
CID 159856248
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 71696011
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
CID 54445918
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765
(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal
CID 11781494

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (CID 3073663) is 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OCc4ccccc4)c(OC)c3)n2C)n(CCC)c1=O.
What is the InChIKey of 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is IZDDKNWPPIIMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-6-15-32-27-25(28(34)33(16-7-2)29(32)35)31(3)24(30-27)14-13-21-17-22(36-4)26(23(18-21)37-5)38-19-20-11-9-8-10-12-20/h8-14,17-18H,6-7,15-16,19H2,1-5H3.
What are the key properties of 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 518.61 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 3073663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).