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

C27H23ClN4O4 — CID 23543745

IUPAC1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C27H23ClN4O4/c28-21-12-10-20(11-13-21)26(33)30-16-14-29(15-17-30)24-22-8-4-5-9-23(22)31(27(34)25(24)32(35)36)18-19-6-2-1-3-7-19/h1-13H,14-18H2
InChIKeyOAMFSWMXMJWIPX-UHFFFAOYSA-N
MW502.96 g/mol
LogP4.57
Rot. Bonds5

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

1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one (PubChem CID 23543745) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
PubChem CID23543745
Molecular FormulaC27H23ClN4O4
Molecular Weight502.96 g/mol
Exact Mass502.14
IUPAC Name1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C27H23ClN4O4/c28-21-12-10-20(11-13-21)26(33)30-16-14-29(15-17-30)24-22-8-4-5-9-23(22)31(27(34)25(24)32(35)36)18-19-6-2-1-3-7-19/h1-13H,14-18H2
InChIKeyOAMFSWMXMJWIPX-UHFFFAOYSA-N
XLogP4.57
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The IUPAC name of 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one (CID 23543745) is 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one.
What is the SMILES notation for 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The canonical SMILES for 1-benzyl-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)c3ccccc23)CC1.
What is the InChIKey of 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The InChIKey is OAMFSWMXMJWIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4/c28-21-12-10-20(11-13-21)26(33)30-16-14-29(15-17-30)24-22-8-4-5-9-23(22)31(27(34)25(24)32(35)36)18-19-6-2-1-3-7-19/h1-13H,14-18H2.
What are the key properties of 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one?
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one has a molecular weight of 502.96 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one is sourced from PubChem (CID 23543745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).