1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid

C34H41N3O6 — CID 123817611

About 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid

1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid (PubChem CID 123817611) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
• PubChem CID: 123817611
• Molecular Formula: C34H41N3O6
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.30
• IUPAC Name: 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2c(OC3CC(C(=O)O)N(C(=O)C(CC(=O)N4CCCCC4)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C34H41N3O6/c1-34(2,3)26(19-31(38)36-15-9-6-10-16-36)32(39)37-21-24(18-29(37)33(40)41)43-30-20-27(22-11-7-5-8-12-22)35-28-17-23(42-4)13-14-25(28)30/h5,7-8,11-14,17,20,24,26,29H,6,9-10,15-16,18-19,21H2,1-4H3,(H,40,41)
• InChIKey: NZDJPJBGWKAKGC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid (CID 123817611) is 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid is COc1ccc2c(OC3CC(C(=O)O)N(C(=O)C(CC(=O)N4CCCCC4)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?

The InChIKey is NZDJPJBGWKAKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O6/c1-34(2,3)26(19-31(38)36-15-9-6-10-16-36)32(39)37-21-24(18-29(37)33(40)41)43-30-20-27(22-11-7-5-8-12-22)35-28-17-23(42-4)13-14-25(28)30/h5,7-8,11-14,17,20,24,26,29H,6,9-10,15-16,18-19,21H2,1-4H3,(H,40,41).

What are the key properties of 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?

1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 587.72 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123817611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).