2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid

C34H33N7O6S — CID 135427371

IUPAC2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1
InChIInChI=1S/C34H33N7O6S/c1-23-36-30-20-35-16-13-31(30)40(23)21-24-14-17-39(18-15-24)33(43)22-41(27-5-3-2-4-6-27)48(46,47)28-10-7-25(8-11-28)37-38-26-9-12-32(42)29(19-26)34(44)45/h2-13,16,19-20,24,42H,14-15,17-18,21-22H2,1H3,(H,44,45)/b38-37+
InChIKeyFROHEVJYJIHNRH-HEFFKOSUSA-N
MW667.75 g/mol
LogP5.69
Rot. Bonds10

About 2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid

2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid (PubChem CID 135427371) has the molecular formula C34H33N7O6S and a molecular weight of 667.75 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid
PubChem CID135427371
Molecular FormulaC34H33N7O6S
Molecular Weight667.75 g/mol
Exact Mass667.22
IUPAC Name2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1
InChIInChI=1S/C34H33N7O6S/c1-23-36-30-20-35-16-13-31(30)40(23)21-24-14-17-39(18-15-24)33(43)22-41(27-5-3-2-4-6-27)48(46,47)28-10-7-25(8-11-28)37-38-26-9-12-32(42)29(19-26)34(44)45/h2-13,16,19-20,24,42H,14-15,17-18,21-22H2,1H3,(H,44,45)/b38-37+
InChIKeyFROHEVJYJIHNRH-HEFFKOSUSA-N
XLogP5.69
TPSA170.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid (CID 135427371) is 2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid is Cc1nc2cnccc2n1CC1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1.
What is the InChIKey of 2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid?
The InChIKey is FROHEVJYJIHNRH-HEFFKOSUSA-N. The full InChI is InChI=1S/C34H33N7O6S/c1-23-36-30-20-35-16-13-31(30)40(23)21-24-14-17-39(18-15-24)33(43)22-41(27-5-3-2-4-6-27)48(46,47)28-10-7-25(8-11-28)37-38-26-9-12-32(42)29(19-26)34(44)45/h2-13,16,19-20,24,42H,14-15,17-18,21-22H2,1H3,(H,44,45)/b38-37+.
What are the key properties of 2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid?
2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid has a molecular weight of 667.75 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-phenylsulfamoyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 135427371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).