8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one

C22H28N4O3 — CID 70656021

IUPAC8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one
SMILESCCCn1c(Oc2ccc(C(C)O)cc2)nc2nc(C3CCCCC3)[nH]c2c1=O
InChIInChI=1S/C22H28N4O3/c1-3-13-26-21(28)18-20(24-19(23-18)16-7-5-4-6-8-16)25-22(26)29-17-11-9-15(10-12-17)14(2)27/h9-12,14,16,27H,3-8,13H2,1-2H3,(H,23,24)
InChIKeyYPYAHXKIMRNGNM-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.42
Rot. Bonds6

About 8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one

8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one (PubChem CID 70656021) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one
PubChem CID70656021
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one
SMILESCCCn1c(Oc2ccc(C(C)O)cc2)nc2nc(C3CCCCC3)[nH]c2c1=O
InChIInChI=1S/C22H28N4O3/c1-3-13-26-21(28)18-20(24-19(23-18)16-7-5-4-6-8-16)25-22(26)29-17-11-9-15(10-12-17)14(2)27/h9-12,14,16,27H,3-8,13H2,1-2H3,(H,23,24)
InChIKeyYPYAHXKIMRNGNM-UHFFFAOYSA-N
XLogP4.42
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one?
The IUPAC name of 8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one (CID 70656021) is 8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one.
What is the SMILES notation for 8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one?
The canonical SMILES for 8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one is CCCn1c(Oc2ccc(C(C)O)cc2)nc2nc(C3CCCCC3)[nH]c2c1=O.
What is the InChIKey of 8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one?
The InChIKey is YPYAHXKIMRNGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-13-26-21(28)18-20(24-19(23-18)16-7-5-4-6-8-16)25-22(26)29-17-11-9-15(10-12-17)14(2)27/h9-12,14,16,27H,3-8,13H2,1-2H3,(H,23,24).
What are the key properties of 8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one?
8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one has a molecular weight of 396.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-2-[4-(1-hydroxyethyl)phenoxy]-1-propyl-7H-purin-6-one is sourced from PubChem (CID 70656021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).