butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

C34H41N5O6 — CID 68599629

About butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 68599629) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 68599629
• Molecular Formula: C34H41N5O6
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.31
• IUPAC Name: butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCCC3c3ccccc3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C34H41N5O6/c1-3-4-19-44-34(43)38-17-15-37(16-18-38)31(40)22-35-33(42)28-21-30(26-13-12-24(2)20-27(26)36-28)45-23-32(41)39-14-8-11-29(39)25-9-6-5-7-10-25/h5-7,9-10,12-13,20-21,29H,3-4,8,11,14-19,22-23H2,1-2H3,(H,35,42)
• InChIKey: CEJADVCQOZRBEN-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 68599629) is butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCCC3c3ccccc3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The InChIKey is CEJADVCQOZRBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O6/c1-3-4-19-44-34(43)38-17-15-37(16-18-38)31(40)22-35-33(42)28-21-30(26-13-12-24(2)20-27(26)36-28)45-23-32(41)39-14-8-11-29(39)25-9-6-5-7-10-25/h5-7,9-10,12-13,20-21,29H,3-4,8,11,14-19,22-23H2,1-2H3,(H,35,42).

What are the key properties of butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 615.73 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68599629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).