ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate

C31H39N5O9 — CID 68601064

About ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68601064) has the molecular formula C31H39N5O9 and a molecular weight of 625.68 g/mol. Its IUPAC name is ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68601064
• Molecular Formula: C31H39N5O9
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.27
• IUPAC Name: ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)CCC(NC(=O)c1cc(OCC(=O)N2CCCC2=O)c2ccc(C)cc2n1)C(=O)N1CCN(C(=O)OCC)CC1
• InChI: InChI=1S/C31H39N5O9/c1-4-43-28(39)11-10-22(30(41)34-13-15-35(16-14-34)31(42)44-5-2)33-29(40)24-18-25(21-9-8-20(3)17-23(21)32-24)45-19-27(38)36-12-6-7-26(36)37/h8-9,17-18,22H,4-7,10-16,19H2,1-3H3,(H,33,40)
• InChIKey: PWBJLAQXIRKFCA-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 164.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68601064) is ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)CCC(NC(=O)c1cc(OCC(=O)N2CCCC2=O)c2ccc(C)cc2n1)C(=O)N1CCN(C(=O)OCC)CC1.

What is the InChIKey of ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is PWBJLAQXIRKFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O9/c1-4-43-28(39)11-10-22(30(41)34-13-15-35(16-14-34)31(42)44-5-2)33-29(40)24-18-25(21-9-8-20(3)17-23(21)32-24)45-19-27(38)36-12-6-7-26(36)37/h8-9,17-18,22H,4-7,10-16,19H2,1-3H3,(H,33,40).

What are the key properties of ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 625.68 g/mol, XLogP of 1.81, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68601064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).