1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione

C24H23N3O4 — CID 5280289

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione
SMILESCOc1ccc2nc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)ccc2c1
InChIInChI=1S/C24H23N3O4/c1-16-15-26(23(29)17-6-4-3-5-7-17)12-13-27(16)24(30)22(28)21-10-8-18-14-19(31-2)9-11-20(18)25-21/h3-11,14,16H,12-13,15H2,1-2H3
InChIKeyMWOOYFPOFNSWFP-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.80
Rot. Bonds4

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione (PubChem CID 5280289) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione
PubChem CID5280289
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione
SMILESCOc1ccc2nc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)ccc2c1
InChIInChI=1S/C24H23N3O4/c1-16-15-26(23(29)17-6-4-3-5-7-17)12-13-27(16)24(30)22(28)21-10-8-18-14-19(31-2)9-11-20(18)25-21/h3-11,14,16H,12-13,15H2,1-2H3
InChIKeyMWOOYFPOFNSWFP-UHFFFAOYSA-N
XLogP2.80
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione (CID 5280289) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione is COc1ccc2nc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)ccc2c1.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione?
The InChIKey is MWOOYFPOFNSWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-16-15-26(23(29)17-6-4-3-5-7-17)12-13-27(16)24(30)22(28)21-10-8-18-14-19(31-2)9-11-20(18)25-21/h3-11,14,16H,12-13,15H2,1-2H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione has a molecular weight of 417.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxyquinolin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 5280289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).