bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate

C32H38N4O6 — CID 170921635

About bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate

bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate (PubChem CID 170921635) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate.

Molecular Properties

• Compound Name: bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate
• PubChem CID: 170921635
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate
• SMILES: Cc1cc(C)c2cc(CNCCCOC(=O)C(=O)OCCCNCc3cc4c(C)cc(C)cc4[nH]c3=O)c(=O)[nH]c2c1
• InChI: InChI=1S/C32H38N4O6/c1-19-11-21(3)25-15-23(29(37)35-27(25)13-19)17-33-7-5-9-41-31(39)32(40)42-10-6-8-34-18-24-16-26-22(4)12-20(2)14-28(26)36-30(24)38/h11-16,33-34H,5-10,17-18H2,1-4H3,(H,35,37)(H,36,38)
• InChIKey: IXHSNNQLBIQDLU-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 142.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate?

The IUPAC name of bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate (CID 170921635) is bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate.

What is the SMILES notation for bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate?

The canonical SMILES for bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate is Cc1cc(C)c2cc(CNCCCOC(=O)C(=O)OCCCNCc3cc4c(C)cc(C)cc4[nH]c3=O)c(=O)[nH]c2c1.

What is the InChIKey of bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate?

The InChIKey is IXHSNNQLBIQDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-19-11-21(3)25-15-23(29(37)35-27(25)13-19)17-33-7-5-9-41-31(39)32(40)42-10-6-8-34-18-24-16-26-22(4)12-20(2)14-28(26)36-30(24)38/h11-16,33-34H,5-10,17-18H2,1-4H3,(H,35,37)(H,36,38).

What are the key properties of bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate?

bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate has a molecular weight of 574.68 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]propyl] oxalate is sourced from PubChem (CID 170921635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).