2-benzyl-9-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 200736
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: C12=C(C3=CC(=O)C=CC3=O)CCCN2C(=O)CN(C1=O)Cc1ccccc1
• Canonical SMILES: O=C1C=CC(=O)C(=C1)C1=C2N(CCC1)C(=O)CN(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H18N2O4/c24-15-8-9-18(25)17(11-15)16-7-4-10-23-19(26)13-22(21(27)20(16)23)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2
• InChIKey: FHHRXCGEIWKTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 2-benzyl-9-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione

Database IDs

• PubChem SID: 164256646
• PubChem CID: 1503994

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.153654
• LogD (pH = 7.4): 1.1536759
• Log P: 1.1536762
• Molar Refractivity: 102.1325 cm^3
• Polarizability: 37.618076 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds