2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid

C23H19N5O5 — CID 135404808

IUPAC2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-n4ccnc4C)c3)n2)c1
InChIInChI=1S/C23H19N5O5/c1-13-26-7-8-28(13)16-3-2-4-17(12-16)32-20-10-15(23(30)31)11-21(27-20)33-19-9-14(22(24)25)5-6-18(19)29/h2-12,29H,1H3,(H3,24,25)(H,30,31)
InChIKeyFPJQFZBVRKRMTC-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.85
Rot. Bonds7

About 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid (PubChem CID 135404808) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid
PubChem CID135404808
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-n4ccnc4C)c3)n2)c1
InChIInChI=1S/C23H19N5O5/c1-13-26-7-8-28(13)16-3-2-4-17(12-16)32-20-10-15(23(30)31)11-21(27-20)33-19-9-14(22(24)25)5-6-18(19)29/h2-12,29H,1H3,(H3,24,25)(H,30,31)
InChIKeyFPJQFZBVRKRMTC-UHFFFAOYSA-N
XLogP3.85
TPSA156.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.85
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-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid (CID 135404808) is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid is [H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-n4ccnc4C)c3)n2)c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid?
The InChIKey is FPJQFZBVRKRMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c1-13-26-7-8-28(13)16-3-2-4-17(12-16)32-20-10-15(23(30)31)11-21(27-20)33-19-9-14(22(24)25)5-6-18(19)29/h2-12,29H,1H3,(H3,24,25)(H,30,31).
What are the key properties of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid?
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid has a molecular weight of 445.44 g/mol, XLogP of 3.85, 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-(2-methylimidazol-1-yl)phenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 135404808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).