2-[2-(3,4-dimethoxyphenyl)ethyl]-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: 200337
• Molecular Formular: C24H24N2O6
• Molecular Mass: 436.45716
• Monoisotopic Mass: 436.1634365
• SMILES: C12=C(C3=CC(=O)C=CC3=O)CCCN1C(=O)CN(C2=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2CC(=O)N3C(=C(CCC3)C3=CC(=O)C=CC3=O)C2=O)ccc1OC
• InChI: InChI=1S/C24H24N2O6/c1-31-20-8-5-15(12-21(20)32-2)9-11-25-14-22(29)26-10-3-4-17(23(26)24(25)30)18-13-16(27)6-7-19(18)28/h5-8,12-13H,3-4,9-11,14H2,1-2H3
• InChIKey: ANISGMGPFFDMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164256247
• PubChem CID: 1278575

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1269542
• LogD (pH = 7.4): 1.1269943
• Log P: 1.1269948
• Molar Refractivity: 119.8139 cm^3
• Polarizability: 44.529274 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds