1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid

C29H30N4O4 — CID 166541027

About 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid

1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid (PubChem CID 166541027) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
• PubChem CID: 166541027
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
• SMILES: C[C@@H]1CC[C@H](C)N1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CCCC4)cc3)cc2o1
• InChI: InChI=1S/C29H30N4O4/c1-18-5-6-19(2)33(18)29-30-24-12-11-22(15-27(24)37-29)32-17-23(28(35)36)26(34)16-25(32)20-7-9-21(10-8-20)31-13-3-4-14-31/h7-12,15-19H,3-6,13-14H2,1-2H3,(H,35,36)/t18-,19+
• InChIKey: OYDSCMFDLFSQQL-KDURUIRLSA-N
• XLogP: 5.32
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?

The IUPAC name of 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid (CID 166541027) is 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?

The canonical SMILES for 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid is C[C@@H]1CC[C@H](C)N1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CCCC4)cc3)cc2o1.

What is the InChIKey of 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?

The InChIKey is OYDSCMFDLFSQQL-KDURUIRLSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-18-5-6-19(2)33(18)29-30-24-12-11-22(15-27(24)37-29)32-17-23(28(35)36)26(34)16-25(32)20-7-9-21(10-8-20)31-13-3-4-14-31/h7-12,15-19H,3-6,13-14H2,1-2H3,(H,35,36)/t18-,19+.

What are the key properties of 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?

1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 166541027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).