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

C31H34N6O4 — CID 135442151

IUPAC2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)CC(C)(C)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1
InChIInChI=1S/C31H34N6O4/c1-20-33-26-18-32-13-10-27(26)37(20)19-21-11-14-36(15-12-21)29(39)17-31(2,3)22-4-6-23(7-5-22)34-35-24-8-9-28(38)25(16-24)30(40)41/h4-10,13,16,18,21,38H,11-12,14-15,17,19H2,1-3H3,(H,40,41)/b35-34+
InChIKeyTZKBSTDPNIDJAJ-XAHDOWKMSA-N
MW554.65 g/mol
LogP6.17
Rot. Bonds8

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

2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid (PubChem CID 135442151) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid
PubChem CID135442151
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)CC(C)(C)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1
InChIInChI=1S/C31H34N6O4/c1-20-33-26-18-32-13-10-27(26)37(20)19-21-11-14-36(15-12-21)29(39)17-31(2,3)22-4-6-23(7-5-22)34-35-24-8-9-28(38)25(16-24)30(40)41/h4-10,13,16,18,21,38H,11-12,14-15,17,19H2,1-3H3,(H,40,41)/b35-34+
InChIKeyTZKBSTDPNIDJAJ-XAHDOWKMSA-N
XLogP6.17
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid (CID 135442151) is 2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid is Cc1nc2cnccc2n1CC1CCN(C(=O)CC(C)(C)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1.
What is the InChIKey of 2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid?
The InChIKey is TZKBSTDPNIDJAJ-XAHDOWKMSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-20-33-26-18-32-13-10-27(26)37(20)19-21-11-14-36(15-12-21)29(39)17-31(2,3)22-4-6-23(7-5-22)34-35-24-8-9-28(38)25(16-24)30(40)41/h4-10,13,16,18,21,38H,11-12,14-15,17,19H2,1-3H3,(H,40,41)/b35-34+.
What are the key properties of 2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid?
2-hydroxy-5-[[4-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid has a molecular weight of 554.65 g/mol, XLogP of 6.17, 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-[2-methyl-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 135442151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).