5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

C33H44N6O9 — CID 68600421

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68600421) has the molecular formula C33H44N6O9 and a molecular weight of 668.75 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 68600421
• Molecular Formula: C33H44N6O9
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.32
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC(N4CCOCC4)CC3)c3ccccc3n2)CC1
• InChI: InChI=1S/C33H44N6O9/c1-2-47-33(45)39-15-13-38(14-16-39)32(44)26(7-8-30(41)42)35-31(43)27-21-28(24-5-3-4-6-25(24)34-27)48-22-29(40)37-11-9-23(10-12-37)36-17-19-46-20-18-36/h3-6,21,23,26H,2,7-20,22H2,1H3,(H,35,43)(H,41,42)
• InChIKey: KTIWBHYBCQUDSX-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 171.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68600421) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC(N4CCOCC4)CC3)c3ccccc3n2)CC1.

What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is KTIWBHYBCQUDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O9/c1-2-47-33(45)39-15-13-38(14-16-39)32(44)26(7-8-30(41)42)35-31(43)27-21-28(24-5-3-4-6-25(24)34-27)48-22-29(40)37-11-9-23(10-12-37)36-17-19-46-20-18-36/h3-6,21,23,26H,2,7-20,22H2,1H3,(H,35,43)(H,41,42).

What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 668.75 g/mol, XLogP of 1.20, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68600421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).