8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

C44H56N8O8 — CID 56666074

IUPAC8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(/C=C\c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIInChI=1S/2C22H28N4O4/c2*1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h2*8-11,14H,6-7,12-13H2,1-5H3/b11-9+;11-9-
InChIKeyNLLQBRZWSKFXMQ-SRZMQVAYSA-N
MW824.98 g/mol
LogP5.81
Rot. Bonds16

About 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 56666074) has the molecular formula C44H56N8O8 and a molecular weight of 824.98 g/mol. Its IUPAC name is 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID56666074
Molecular FormulaC44H56N8O8
Molecular Weight824.98 g/mol
Exact Mass824.42
IUPAC Name8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(/C=C\c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIInChI=1S/2C22H28N4O4/c2*1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h2*8-11,14H,6-7,12-13H2,1-5H3/b11-9+;11-9-
InChIKeyNLLQBRZWSKFXMQ-SRZMQVAYSA-N
XLogP5.81
TPSA160.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (CID 56666074) is 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(/C=C\c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O.
What is the InChIKey of 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is NLLQBRZWSKFXMQ-SRZMQVAYSA-N. The full InChI is InChI=1S/2C22H28N4O4/c2*1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h2*8-11,14H,6-7,12-13H2,1-5H3/b11-9+;11-9-.
What are the key properties of 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 824.98 g/mol, XLogP of 5.81, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 56666074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).