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

C41H50N8O7 — CID 159856248

IUPAC8-[(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
SMILESC=C.CCCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(OC)c(OC)c1)n2C.CCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(C)c(OC)c1)n2C
InChIInChI=1S/C20H24N4O4.C19H22N4O3.C2H4/c1-6-11-24-18-17(19(25)23(3)20(24)26)22(2)16(21-18)10-8-13-7-9-14(27-4)15(12-13)28-5;1-6-23-17-16(18(24)22(4)19(23)25)21(3)15(20-17)10-9-13-8-7-12(2)14(11-13)26-5;1-2/h7-10,12H,6,11H2,1-5H3;7-11H,6H2,1-5H3;1-2H2/b10-8+;10-9+;
InChIKeyNQOJWZZCYURWPW-GBQVHQJXSA-N
MW766.90 g/mol
LogP4.77
Rot. Bonds10

About 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

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 (PubChem CID 159856248) has the molecular formula C41H50N8O7 and a molecular weight of 766.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID159856248
Molecular FormulaC41H50N8O7
Molecular Weight766.90 g/mol
Exact Mass766.38
IUPAC Name8-[(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
SMILESC=C.CCCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(OC)c(OC)c1)n2C.CCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(C)c(OC)c1)n2C
InChIInChI=1S/C20H24N4O4.C19H22N4O3.C2H4/c1-6-11-24-18-17(19(25)23(3)20(24)26)22(2)16(21-18)10-8-13-7-9-14(27-4)15(12-13)28-5;1-6-23-17-16(18(24)22(4)19(23)25)21(3)15(20-17)10-9-13-8-7-12(2)14(11-13)26-5;1-2/h7-10,12H,6,11H2,1-5H3;7-11H,6H2,1-5H3;1-2H2/b10-8+;10-9+;
InChIKeyNQOJWZZCYURWPW-GBQVHQJXSA-N
XLogP4.77
TPSA151.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.90
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethenyl-3-ethyl-7-methylpurine-2,6-dione
CID 59384162
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
CID 54445918
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
CID 123181278
2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 171148348
2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 146071433
8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione
CID 10757628
8-[2-(4-methoxynaphthalen-1-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 3073693
8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 3073663
2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 142762775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C.CCCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(OC)c(OC)c1)n2C.CCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(C)c(OC)c1)n2C.
What is the InChIKey of 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?
The InChIKey is NQOJWZZCYURWPW-GBQVHQJXSA-N. The full InChI is InChI=1S/C20H24N4O4.C19H22N4O3.C2H4/c1-6-11-24-18-17(19(25)23(3)20(24)26)22(2)16(21-18)10-8-13-7-9-14(27-4)15(12-13)28-5;1-6-23-17-16(18(24)22(4)19(23)25)21(3)15(20-17)10-9-13-8-7-12(2)14(11-13)26-5;1-2/h7-10,12H,6,11H2,1-5H3;7-11H,6H2,1-5H3;1-2H2/b10-8+;10-9+;.
What are the key properties of 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?
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 has a molecular weight of 766.90 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159856248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).