4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one

C25H27Cl2N5O4 — CID 23543810

About 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one

4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one (PubChem CID 23543810) has the molecular formula C25H27Cl2N5O4 and a molecular weight of 532.43 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one.

Molecular Properties

• Compound Name: 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one
• PubChem CID: 23543810
• Molecular Formula: C25H27Cl2N5O4
• Molecular Weight: 532.43 g/mol
• Exact Mass: 531.14
• IUPAC Name: 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one
• SMILES: Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC1)c([N+](=O)[O-])c(=O)n2CCN(C)C
• InChI: InChI=1S/C25H27Cl2N5O4/c1-16-4-7-21-18(14-16)22(23(32(35)36)25(34)31(21)13-8-28(2)3)29-9-11-30(12-10-29)24(33)17-5-6-19(26)20(27)15-17/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: DUXGEXBDRPITJG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 91.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one?

The IUPAC name of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one (CID 23543810) is 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one.

What is the SMILES notation for 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one?

The canonical SMILES for 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one is Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC1)c([N+](=O)[O-])c(=O)n2CCN(C)C.

What is the InChIKey of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one?

The InChIKey is DUXGEXBDRPITJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O4/c1-16-4-7-21-18(14-16)22(23(32(35)36)25(34)31(21)13-8-28(2)3)29-9-11-30(12-10-29)24(33)17-5-6-19(26)20(27)15-17/h4-7,14-15H,8-13H2,1-3H3.

What are the key properties of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one?

4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one has a molecular weight of 532.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one is sourced from PubChem (CID 23543810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).