2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid

C35H32N6O4 — CID 135450874

IUPAC2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)/C=C(\c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1
InChIInChI=1S/C35H32N6O4/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45)/b29-20+,39-38+
InChIKeyAYEAMZDTWLXZIJ-VFXUGTPISA-N
MW600.68 g/mol
LogP6.93
Rot. Bonds8

About 2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid

2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid (PubChem CID 135450874) has the molecular formula C35H32N6O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid
PubChem CID135450874
Molecular FormulaC35H32N6O4
Molecular Weight600.68 g/mol
Exact Mass600.25
IUPAC Name2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)/C=C(\c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1
InChIInChI=1S/C35H32N6O4/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45)/b29-20+,39-38+
InChIKeyAYEAMZDTWLXZIJ-VFXUGTPISA-N
XLogP6.93
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid (CID 135450874) is 2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid is Cc1nc2cnccc2n1CC1CCN(C(=O)/C=C(\c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1.
What is the InChIKey of 2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid?
The InChIKey is AYEAMZDTWLXZIJ-VFXUGTPISA-N. The full InChI is InChI=1S/C35H32N6O4/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45)/b29-20+,39-38+.
What are the key properties of 2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid?
2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid has a molecular weight of 600.68 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-[(E)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 135450874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).