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

C29H34N4O5 — CID 6448783

IUPAC8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3cc(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/b14-13+
InChIKeyIZDDKNWPPIIMDW-BUHFOSPRSA-N
MW518.61 g/mol
LogP4.48
Rot. Bonds11

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

8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 6448783) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID6448783
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3cc(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/b14-13+
InChIKeyIZDDKNWPPIIMDW-BUHFOSPRSA-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

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (CID 6448783) is 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OCc4ccccc4)c(OC)c3)n2C)n(CCC)c1=O.
What is the InChIKey of 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is IZDDKNWPPIIMDW-BUHFOSPRSA-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/b14-13+.
What are the key properties of 8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
8-[(E)-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-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 6448783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).