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

C24H21N5O5 — CID 135427324

IUPAC2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-c4nc(C)cn4C)c3)n2)c1
InChIInChI=1S/C24H21N5O5/c1-13-12-29(2)23(27-13)15-4-3-5-17(8-15)33-20-10-16(24(31)32)11-21(28-20)34-19-9-14(22(25)26)6-7-18(19)30/h3-12,30H,1-2H3,(H3,25,26)(H,31,32)
InChIKeyAWLKYQIQLOMSCA-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.06
Rot. Bonds7

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

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid (PubChem CID 135427324) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
PubChem CID135427324
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-c4nc(C)cn4C)c3)n2)c1
InChIInChI=1S/C24H21N5O5/c1-13-12-29(2)23(27-13)15-4-3-5-17(8-15)33-20-10-16(24(31)32)11-21(28-20)34-19-9-14(22(25)26)6-7-18(19)30/h3-12,30H,1-2H3,(H3,25,26)(H,31,32)
InChIKeyAWLKYQIQLOMSCA-UHFFFAOYSA-N
XLogP4.06
TPSA156.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.06
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-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid (CID 135427324) is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid is [H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-c4nc(C)cn4C)c3)n2)c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The InChIKey is AWLKYQIQLOMSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-13-12-29(2)23(27-13)15-4-3-5-17(8-15)33-20-10-16(24(31)32)11-21(28-20)34-19-9-14(22(25)26)6-7-18(19)30/h3-12,30H,1-2H3,(H3,25,26)(H,31,32).
What are the key properties of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid has a molecular weight of 459.46 g/mol, XLogP of 4.06, 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-(1,4-dimethylimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 135427324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).