2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid

C32H44N4O6 — CID 91246775

About 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid

2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid (PubChem CID 91246775) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 91246775
• Molecular Formula: C32H44N4O6
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.33
• IUPAC Name: 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid
• SMILES: CCc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c(OCC(=O)NC(C(=O)O)C(C)C)c1
• InChI: InChI=1S/C32H44N4O6/c1-4-23-7-11-27(28(19-23)42-21-30(38)34-31(22(2)3)32(39)40)36-16-14-35(15-17-36)13-5-6-18-41-25-10-8-24-9-12-29(37)33-26(24)20-25/h7-8,10-11,19-20,22,31H,4-6,9,12-18,21H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)
• InChIKey: DMNMFPVVZJHPRG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid (CID 91246775) is 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid is CCc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c(OCC(=O)NC(C(=O)O)C(C)C)c1.

What is the InChIKey of 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid?

The InChIKey is DMNMFPVVZJHPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-4-23-7-11-27(28(19-23)42-21-30(38)34-31(22(2)3)32(39)40)36-16-14-35(15-17-36)13-5-6-18-41-25-10-8-24-9-12-29(37)33-26(24)20-25/h7-8,10-11,19-20,22,31H,4-6,9,12-18,21H2,1-3H3,(H,33,37)(H,34,38)(H,39,40).

What are the key properties of 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid?

2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 580.73 g/mol, XLogP of 3.72, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-ethyl-2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 91246775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).