8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

C22H19ClN4O5 — CID 657869

IUPAC8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C22H19ClN4O5/c1-25-18-19(24-21(25)30-11-14-6-7-16-17(9-14)32-12-31-16)26(2)22(29)27(20(18)28)10-13-4-3-5-15(23)8-13/h3-9H,10-12H2,1-2H3
InChIKeyHPHMOLBQWWJKAZ-UHFFFAOYSA-N
MW454.87 g/mol
LogP2.44
Rot. Bonds5

About 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 657869) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID657869
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C22H19ClN4O5/c1-25-18-19(24-21(25)30-11-14-6-7-16-17(9-14)32-12-31-16)26(2)22(29)27(20(18)28)10-13-4-3-5-15(23)8-13/h3-9H,10-12H2,1-2H3
InChIKeyHPHMOLBQWWJKAZ-UHFFFAOYSA-N
XLogP2.44
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 657869) is 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HPHMOLBQWWJKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c1-25-18-19(24-21(25)30-11-14-6-7-16-17(9-14)32-12-31-16)26(2)22(29)27(20(18)28)10-13-4-3-5-15(23)8-13/h3-9H,10-12H2,1-2H3.
What are the key properties of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 454.87 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 657869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).