8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one

C18H27N5O2 — CID 70660748

IUPAC8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one
SMILESCCCn1c(OC2CCN(C)C2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C18H27N5O2/c1-3-9-23-17(24)14-16(20-15(19-14)12-6-4-5-7-12)21-18(23)25-13-8-10-22(2)11-13/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyVYJIFKCXNFHZAD-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.27
Rot. Bonds5

About 8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one

8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one (PubChem CID 70660748) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one
PubChem CID70660748
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one
SMILESCCCn1c(OC2CCN(C)C2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C18H27N5O2/c1-3-9-23-17(24)14-16(20-15(19-14)12-6-4-5-7-12)21-18(23)25-13-8-10-22(2)11-13/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyVYJIFKCXNFHZAD-UHFFFAOYSA-N
XLogP2.27
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one?
The IUPAC name of 8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one (CID 70660748) is 8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one.
What is the SMILES notation for 8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one?
The canonical SMILES for 8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one is CCCn1c(OC2CCN(C)C2)nc2nc(C3CCCC3)[nH]c2c1=O.
What is the InChIKey of 8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one?
The InChIKey is VYJIFKCXNFHZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-3-9-23-17(24)14-16(20-15(19-14)12-6-4-5-7-12)21-18(23)25-13-8-10-22(2)11-13/h12-13H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one?
8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one has a molecular weight of 345.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-(1-methylpyrrolidin-3-yl)oxy-1-propyl-7H-purin-6-one is sourced from PubChem (CID 70660748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).