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

C24H23N5O5 — CID 135404142

IUPAC2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCC(C)(C)N4)c3)n2)c1
InChIInChI=1S/C24H23N5O5/c1-24(2)12-27-22(29-24)14-4-3-5-16(8-14)33-19-10-15(23(31)32)11-20(28-19)34-18-9-13(21(25)26)6-7-17(18)30/h3-11,30H,12H2,1-2H3,(H3,25,26)(H,27,29)(H,31,32)
InChIKeyDKSXNOFSIREOJY-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.48
Rot. Bonds7

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

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid (PubChem CID 135404142) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
PubChem CID135404142
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCC(C)(C)N4)c3)n2)c1
InChIInChI=1S/C24H23N5O5/c1-24(2)12-27-22(29-24)14-4-3-5-16(8-14)33-19-10-15(23(31)32)11-20(28-19)34-18-9-13(21(25)26)6-7-17(18)30/h3-11,30H,12H2,1-2H3,(H3,25,26)(H,27,29)(H,31,32)
InChIKeyDKSXNOFSIREOJY-UHFFFAOYSA-N
XLogP3.48
TPSA163.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.48
H-Bond Donors ≤ 55
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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Related Compounds

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
CID 135546147
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid ethyl ester
CID 10526100
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 10715476
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-isonicotinic acid
CID 135415156
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 135474643
3-[6-(5-Carbamimidoyl-2-hydroxy-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 135537603
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-phenoxy]-isonicotinic acid
CID 135546170
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1-methyl-1H-imidazol-2-yl)-phenoxy]-isonicotinic acid
CID 135548205
2-(3-Carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid
CID 11080299
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1,4-dimethyl-1H-imidazol-2-yl)-phenoxy]-isonicotinic acid
CID 135427324
2-[3-(2-Aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid
CID 135471605
2-(5-Carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid
CID 135490911

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid (CID 135404142) is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid is [H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCC(C)(C)N4)c3)n2)c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The InChIKey is DKSXNOFSIREOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-24(2)12-27-22(29-24)14-4-3-5-16(8-14)33-19-10-15(23(31)32)11-20(28-19)34-18-9-13(21(25)26)6-7-17(18)30/h3-11,30H,12H2,1-2H3,(H3,25,26)(H,27,29)(H,31,32).
What are the key properties of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid has a molecular weight of 461.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 135404142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).