1-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 199137
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C21H22N2O4/c1-13-16-11-19(27-3)18(26-2)10-14(16)8-9-22(13)12-23-17-7-5-4-6-15(17)20(24)21(23)25/h4-7,10-11,13H,8-9,12H2,1-3H3/t13-/m0/s1
• InChIKey: XKLQFGVZQHGBEA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}indole-2,3-dione

Database IDs

• PubChem SID: 164255047
• PubChem CID: 6351305

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.669538
• LogD (pH = 7.4): 2.807867
• Log P: 2.8099492
• Molar Refractivity: 101.6869 cm^3
• Polarizability: 39.08299 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds