1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one

C27H22Cl2N4O4 — CID 23543755

About 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one

1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one (PubChem CID 23543755) has the molecular formula C27H22Cl2N4O4 and a molecular weight of 537.40 g/mol. Its IUPAC name is 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one.

Molecular Properties

• Compound Name: 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
• PubChem CID: 23543755
• Molecular Formula: C27H22Cl2N4O4
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.10
• IUPAC Name: 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
• SMILES: O=C(c1ccc(Cl)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1
• InChI: InChI=1S/C27H22Cl2N4O4/c28-20-8-6-19(7-9-20)26(34)31-14-12-30(13-15-31)24-22-16-21(29)10-11-23(22)32(27(35)25(24)33(36)37)17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2
• InChIKey: QVTYDGVXWDBGFC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 88.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one?

The IUPAC name of 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one (CID 23543755) is 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one.

What is the SMILES notation for 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one?

The canonical SMILES for 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one is O=C(c1ccc(Cl)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1.

What is the InChIKey of 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one?

The InChIKey is QVTYDGVXWDBGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O4/c28-20-8-6-19(7-9-20)26(34)31-14-12-30(13-15-31)24-22-16-21(29)10-11-23(22)32(27(35)25(24)33(36)37)17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2.

What are the key properties of 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one?

1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one has a molecular weight of 537.40 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one is sourced from PubChem (CID 23543755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).