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

C30H40N4O6 — CID 68570533

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

3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid (PubChem CID 68570533) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is 3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid
• PubChem CID: 68570533
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: 3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid
• SMILES: CC(C)C(NC(=O)COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1)C(=O)O
• InChI: InChI=1S/C30H40N4O6/c1-21(2)29(30(37)38)32-28(36)20-40-26-8-4-3-7-25(26)34-16-14-33(15-17-34)13-5-6-18-39-23-11-9-22-10-12-27(35)31-24(22)19-23/h3-4,7-9,11,19,21,29H,5-6,10,12-18,20H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)
• InChIKey: QPXXPCDZHNOAJJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	3.16
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 3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid?

The IUPAC name of 3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid (CID 68570533) is 3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid.

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

The canonical SMILES for 3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid is CC(C)C(NC(=O)COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1)C(=O)O.

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

The InChIKey is QPXXPCDZHNOAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-21(2)29(30(37)38)32-28(36)20-40-26-8-4-3-7-25(26)34-16-14-33(15-17-34)13-5-6-18-39-23-11-9-22-10-12-27(35)31-24(22)19-23/h3-4,7-9,11,19,21,29H,5-6,10,12-18,20H2,1-2H3,(H,31,35)(H,32,36)(H,37,38).

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

3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid has a molecular weight of 552.67 g/mol, XLogP of 3.16, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 68570533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).