N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide

C29H36ClN3O6 — CID 70202371

About N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide

N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 70202371) has the molecular formula C29H36ClN3O6 and a molecular weight of 558.08 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
• PubChem CID: 70202371
• Molecular Formula: C29H36ClN3O6
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.23
• IUPAC Name: N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
• SMILES: COCCOCCOC(CNC(=O)c1c[nH]c2ccc(CN3CCOCC3)cc2c1=O)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C29H36ClN3O6/c1-36-12-13-38-14-15-39-24(16-21-2-5-23(30)6-3-21)18-32-29(35)26-19-31-27-7-4-22(17-25(27)28(26)34)20-33-8-10-37-11-9-33/h2-7,17,19,24H,8-16,18,20H2,1H3,(H,31,34)(H,32,35)
• InChIKey: DIPMDOVGNRMCDN-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 102.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
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 N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?

The IUPAC name of N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide (CID 70202371) is N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide is COCCOCCOC(CNC(=O)c1c[nH]c2ccc(CN3CCOCC3)cc2c1=O)Cc1ccc(Cl)cc1.

What is the InChIKey of N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?

The InChIKey is DIPMDOVGNRMCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O6/c1-36-12-13-38-14-15-39-24(16-21-2-5-23(30)6-3-21)18-32-29(35)26-19-31-27-7-4-22(17-25(27)28(26)34)20-33-8-10-37-11-9-33/h2-7,17,19,24H,8-16,18,20H2,1H3,(H,31,34)(H,32,35).

What are the key properties of N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?

N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 558.08 g/mol, XLogP of 3.03, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 70202371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).