1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione

C20H22N4O5 — CID 6448946

IUPAC1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c4c(c3)OCO4)n2C)n(CC)c1=O
InChIInChI=1S/C20H22N4O5/c1-5-23-18-16(19(25)24(6-2)20(23)26)22(3)15(21-18)8-7-12-9-13(27-4)17-14(10-12)28-11-29-17/h7-10H,5-6,11H2,1-4H3/b8-7+
InChIKeySIWPOSYYZOQAMH-BQYQJAHWSA-N
MW398.42 g/mol
LogP1.84
Rot. Bonds5

About 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione

1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione (PubChem CID 6448946) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione
PubChem CID6448946
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c4c(c3)OCO4)n2C)n(CC)c1=O
InChIInChI=1S/C20H22N4O5/c1-5-23-18-16(19(25)24(6-2)20(23)26)22(3)15(21-18)8-7-12-9-13(27-4)17-14(10-12)28-11-29-17/h7-10H,5-6,11H2,1-4H3/b8-7+
InChIKeySIWPOSYYZOQAMH-BQYQJAHWSA-N
XLogP1.84
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione (CID 6448946) is 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c4c(c3)OCO4)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione?
The InChIKey is SIWPOSYYZOQAMH-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-5-23-18-16(19(25)24(6-2)20(23)26)22(3)15(21-18)8-7-12-9-13(27-4)17-14(10-12)28-11-29-17/h7-10H,5-6,11H2,1-4H3/b8-7+.
What are the key properties of 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione?
1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione has a molecular weight of 398.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 6448946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).