2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one

C21H24N4O4 — CID 67197951

IUPAC2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one
SMILESCCCn1c(Oc2ccc3c(c2)OCO3)nc2nc(C3CCCCC3)[nH]c2c1=O
InChIInChI=1S/C21H24N4O4/c1-2-10-25-20(26)17-19(23-18(22-17)13-6-4-3-5-7-13)24-21(25)29-14-8-9-15-16(11-14)28-12-27-15/h8-9,11,13H,2-7,10,12H2,1H3,(H,22,23)
InChIKeyKEWKCQYLZGAKPQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.10
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one

2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one (PubChem CID 67197951) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one
PubChem CID67197951
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one
SMILESCCCn1c(Oc2ccc3c(c2)OCO3)nc2nc(C3CCCCC3)[nH]c2c1=O
InChIInChI=1S/C21H24N4O4/c1-2-10-25-20(26)17-19(23-18(22-17)13-6-4-3-5-7-13)24-21(25)29-14-8-9-15-16(11-14)28-12-27-15/h8-9,11,13H,2-7,10,12H2,1H3,(H,22,23)
InChIKeyKEWKCQYLZGAKPQ-UHFFFAOYSA-N
XLogP4.10
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one (CID 67197951) is 2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one is CCCn1c(Oc2ccc3c(c2)OCO3)nc2nc(C3CCCCC3)[nH]c2c1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one?
The InChIKey is KEWKCQYLZGAKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-2-10-25-20(26)17-19(23-18(22-17)13-6-4-3-5-7-13)24-21(25)29-14-8-9-15-16(11-14)28-12-27-15/h8-9,11,13H,2-7,10,12H2,1H3,(H,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one?
2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one has a molecular weight of 396.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-8-cyclohexyl-1-propyl-7H-purin-6-one is sourced from PubChem (CID 67197951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).