4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid

C26H22N4O4 — CID 118059470

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2cn(Cc3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O
InChIInChI=1S/C26H22N4O4/c1-15-24(16(2)34-29-15)18-10-22-25(28-12-18)21(14-30(22)13-19-6-4-5-9-27-19)17-7-8-20(26(31)32)23(11-17)33-3/h4-12,14H,13H2,1-3H3,(H,31,32)
InChIKeyHIQOYIBGROEEPY-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.13
Rot. Bonds6

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid (PubChem CID 118059470) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
PubChem CID118059470
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2cn(Cc3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O
InChIInChI=1S/C26H22N4O4/c1-15-24(16(2)34-29-15)18-10-22-25(28-12-18)21(14-30(22)13-19-6-4-5-9-27-19)17-7-8-20(26(31)32)23(11-17)33-3/h4-12,14H,13H2,1-3H3,(H,31,32)
InChIKeyHIQOYIBGROEEPY-UHFFFAOYSA-N
XLogP5.13
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid (CID 118059470) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid is COc1cc(-c2cn(Cc3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The InChIKey is HIQOYIBGROEEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-15-24(16(2)34-29-15)18-10-22-25(28-12-18)21(14-30(22)13-19-6-4-5-9-27-19)17-7-8-20(26(31)32)23(11-17)33-3/h4-12,14H,13H2,1-3H3,(H,31,32).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid has a molecular weight of 454.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 118059470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).