1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid

C28H36N4O6 — CID 90675080

About 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid

1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid (PubChem CID 90675080) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid
• PubChem CID: 90675080
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid
• SMILES: CN(C)CCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21.O=C(O)C(=O)O
• InChI: InChI=1S/C26H34N4O2.C2H2O4/c1-27(2)15-20-30-24-13-7-6-11-22(24)25(31)23(26(30)32)12-8-14-28-16-18-29(19-17-28)21-9-4-3-5-10-21;3-1(4)2(5)6/h3-7,9-11,13,23H,8,12,14-20H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: IHRISBIXMDXGRF-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid (CID 90675080) is 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid is CN(C)CCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21.O=C(O)C(=O)O.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid?

The InChIKey is IHRISBIXMDXGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2.C2H2O4/c1-27(2)15-20-30-24-13-7-6-11-22(24)25(31)23(26(30)32)12-8-14-28-16-18-29(19-17-28)21-9-4-3-5-10-21;3-1(4)2(5)6/h3-7,9-11,13,23H,8,12,14-20H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid?

1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid has a molecular weight of 524.62 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid is sourced from PubChem (CID 90675080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).