4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid

C24H26N4O4 — CID 67195298

IUPAC4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid
SMILESCCCn1c(Oc2ccc(C(=O)O)cc2)nc2nc(C34CC5CC(CC3C5)C4)[nH]c2c1=O
InChIInChI=1S/C24H26N4O4/c1-2-7-28-20(29)18-19(27-23(28)32-17-5-3-15(4-6-17)21(30)31)26-22(25-18)24-11-13-8-14(12-24)10-16(24)9-13/h3-6,13-14,16H,2,7-12H2,1H3,(H,25,26)(H,30,31)
InChIKeyJBCRKLQZRPKWSY-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.10
Rot. Bonds6

About 4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid

4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid (PubChem CID 67195298) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid
PubChem CID67195298
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid
SMILESCCCn1c(Oc2ccc(C(=O)O)cc2)nc2nc(C34CC5CC(CC3C5)C4)[nH]c2c1=O
InChIInChI=1S/C24H26N4O4/c1-2-7-28-20(29)18-19(27-23(28)32-17-5-3-15(4-6-17)21(30)31)26-22(25-18)24-11-13-8-14(12-24)10-16(24)9-13/h3-6,13-14,16H,2,7-12H2,1H3,(H,25,26)(H,30,31)
InChIKeyJBCRKLQZRPKWSY-UHFFFAOYSA-N
XLogP4.10
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid?
The IUPAC name of 4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid (CID 67195298) is 4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid is CCCn1c(Oc2ccc(C(=O)O)cc2)nc2nc(C34CC5CC(CC3C5)C4)[nH]c2c1=O.
What is the InChIKey of 4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid?
The InChIKey is JBCRKLQZRPKWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-2-7-28-20(29)18-19(27-23(28)32-17-5-3-15(4-6-17)21(30)31)26-22(25-18)24-11-13-8-14(12-24)10-16(24)9-13/h3-6,13-14,16H,2,7-12H2,1H3,(H,25,26)(H,30,31).
What are the key properties of 4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid?
4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid has a molecular weight of 434.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid is sourced from PubChem (CID 67195298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).