1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid

C26H23N3O4 — CID 167276754

IUPAC1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc3nc(C4CC4)oc3c2)c(-c2ccc(N3CCCC3)cc2)cc1=O
InChIInChI=1S/C26H23N3O4/c30-23-14-22(16-5-7-18(8-6-16)28-11-1-2-12-28)29(15-20(23)26(31)32)19-9-10-21-24(13-19)33-25(27-21)17-3-4-17/h5-10,13-15,17H,1-4,11-12H2,(H,31,32)
InChIKeyINIVQSDCIGDMAC-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.82
Rot. Bonds5

About 1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid

1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid (PubChem CID 167276754) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
PubChem CID167276754
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc3nc(C4CC4)oc3c2)c(-c2ccc(N3CCCC3)cc2)cc1=O
InChIInChI=1S/C26H23N3O4/c30-23-14-22(16-5-7-18(8-6-16)28-11-1-2-12-28)29(15-20(23)26(31)32)19-9-10-21-24(13-19)33-25(27-21)17-3-4-17/h5-10,13-15,17H,1-4,11-12H2,(H,31,32)
InChIKeyINIVQSDCIGDMAC-UHFFFAOYSA-N
XLogP4.82
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The IUPAC name of 1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid (CID 167276754) is 1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid is O=C(O)c1cn(-c2ccc3nc(C4CC4)oc3c2)c(-c2ccc(N3CCCC3)cc2)cc1=O.
What is the InChIKey of 1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The InChIKey is INIVQSDCIGDMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c30-23-14-22(16-5-7-18(8-6-16)28-11-1-2-12-28)29(15-20(23)26(31)32)19-9-10-21-24(13-19)33-25(27-21)17-3-4-17/h5-10,13-15,17H,1-4,11-12H2,(H,31,32).
What are the key properties of 1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 167276754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).