4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid

C23H22N6O4 — CID 118111578

IUPAC4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1N1CCN(c2ncnc3c2[nH]c(=O)n3-c2ccccc2)CC1
InChIInChI=1S/C23H22N6O4/c1-33-18-8-7-15(22(30)31)13-17(18)27-9-11-28(12-10-27)20-19-21(25-14-24-20)29(23(32)26-19)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,26,32)(H,30,31)
InChIKeyATXDJRWEISNZMO-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.14
Rot. Bonds5

About 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid

4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid (PubChem CID 118111578) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid
PubChem CID118111578
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1N1CCN(c2ncnc3c2[nH]c(=O)n3-c2ccccc2)CC1
InChIInChI=1S/C23H22N6O4/c1-33-18-8-7-15(22(30)31)13-17(18)27-9-11-28(12-10-27)20-19-21(25-14-24-20)29(23(32)26-19)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,26,32)(H,30,31)
InChIKeyATXDJRWEISNZMO-UHFFFAOYSA-N
XLogP2.14
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid (CID 118111578) is 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid is COc1ccc(C(=O)O)cc1N1CCN(c2ncnc3c2[nH]c(=O)n3-c2ccccc2)CC1.
What is the InChIKey of 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid?
The InChIKey is ATXDJRWEISNZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-33-18-8-7-15(22(30)31)13-17(18)27-9-11-28(12-10-27)20-19-21(25-14-24-20)29(23(32)26-19)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid?
4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid has a molecular weight of 446.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 118111578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).