2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid

C22H17N5O5 — CID 135406499

IUPAC2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-n4ccnc4)c3)n2)c1
InChIInChI=1S/C22H17N5O5/c23-21(24)13-4-5-17(28)18(8-13)32-20-10-14(22(29)30)9-19(26-20)31-16-3-1-2-15(11-16)27-7-6-25-12-27/h1-12,28H,(H3,23,24)(H,29,30)
InChIKeyKUPOJJBTUCGDJK-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.54
Rot. Bonds7

About 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid (PubChem CID 135406499) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid
PubChem CID135406499
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-n4ccnc4)c3)n2)c1
InChIInChI=1S/C22H17N5O5/c23-21(24)13-4-5-17(28)18(8-13)32-20-10-14(22(29)30)9-19(26-20)31-16-3-1-2-15(11-16)27-7-6-25-12-27/h1-12,28H,(H3,23,24)(H,29,30)
InChIKeyKUPOJJBTUCGDJK-UHFFFAOYSA-N
XLogP3.54
TPSA156.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid (CID 135406499) is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid is [H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-n4ccnc4)c3)n2)c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid?
The InChIKey is KUPOJJBTUCGDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5/c23-21(24)13-4-5-17(28)18(8-13)32-20-10-14(22(29)30)9-19(26-20)31-16-3-1-2-15(11-16)27-7-6-25-12-27/h1-12,28H,(H3,23,24)(H,29,30).
What are the key properties of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid?
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-imidazol-1-ylphenoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 135406499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).