9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

C23H29N5O3 — CID 146410401

IUPAC9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1ncc2[nH]c(=O)n(Cc3ccc(CCC4CC5CCC4N5)cc3)c2n1
InChIInChI=1S/C23H29N5O3/c1-30-10-11-31-22-24-13-20-21(27-22)28(23(29)26-20)14-16-4-2-15(3-5-16)6-7-17-12-18-8-9-19(17)25-18/h2-5,13,17-19,25H,6-12,14H2,1H3,(H,26,29)
InChIKeyYXUHTPFGAZBKQU-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.27
Rot. Bonds9

About 9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (PubChem CID 146410401) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
PubChem CID146410401
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1ncc2[nH]c(=O)n(Cc3ccc(CCC4CC5CCC4N5)cc3)c2n1
InChIInChI=1S/C23H29N5O3/c1-30-10-11-31-22-24-13-20-21(27-22)28(23(29)26-20)14-16-4-2-15(3-5-16)6-7-17-12-18-8-9-19(17)25-18/h2-5,13,17-19,25H,6-12,14H2,1H3,(H,26,29)
InChIKeyYXUHTPFGAZBKQU-UHFFFAOYSA-N
XLogP2.27
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The IUPAC name of 9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (CID 146410401) is 9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is COCCOc1ncc2[nH]c(=O)n(Cc3ccc(CCC4CC5CCC4N5)cc3)c2n1.
What is the InChIKey of 9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The InChIKey is YXUHTPFGAZBKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-30-10-11-31-22-24-13-20-21(27-22)28(23(29)26-20)14-16-4-2-15(3-5-16)6-7-17-12-18-8-9-19(17)25-18/h2-5,13,17-19,25H,6-12,14H2,1H3,(H,26,29).
What are the key properties of 9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one has a molecular weight of 423.52 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[2-(7-azabicyclo[2.2.1]heptan-2-yl)ethyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is sourced from PubChem (CID 146410401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).