(11aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

• ChemBase ID: 191947
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N12[C@@H](C(=O)N(CC1=O)CCc1cc(c(cc1)OC)OC)Cc1c(C2)cccc1
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@@H](C2=O)Cc2c(C3)cccc2)ccc1OC
• InChI: InChI=1S/C22H24N2O4/c1-27-19-8-7-15(11-20(19)28-2)9-10-23-14-21(25)24-13-17-6-4-3-5-16(17)12-18(24)22(23)26/h3-8,11,18H,9-10,12-14H2,1-2H3/t18-/m1/s1
• InChIKey: CDFOWDLRYMFMRB-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione
• IUPAC Traditional name: (11aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

Database IDs

• PubChem SID: 164247857
• PubChem CID: 6571733

CALCULATED PROPERTIES

• Acid pKa: 18.727564
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9108953
• LogD (pH = 7.4): 1.9108953
• Log P: 1.9108953
• Molar Refractivity: 105.3619 cm^3
• Polarizability: 40.650337 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds