5-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-5-[(4-ethoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 189842
• Molecular Formular: C28H35N3O6
• Molecular Mass: 509.594
• Monoisotopic Mass: 509.25258586
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC1(CN2CCc3c([C@@H]2C)cc(c(c3)OC)OC)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C28H35N3O6/c1-7-37-21-10-8-19(9-11-21)16-28(25(32)29(3)27(34)30(4)26(28)33)17-31-13-12-20-14-23(35-5)24(36-6)15-22(20)18(31)2/h8-11,14-15,18H,7,12-13,16-17H2,1-6H3/t18-/m0/s1
• InChIKey: GYTOKEQPMBGCLR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-5-[(4-ethoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-5-[(4-ethoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164245752
• PubChem CID: 6353424

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4555807
• LogD (pH = 7.4): 3.0475063
• Log P: 3.3463883
• Molar Refractivity: 139.5204 cm^3
• Polarizability: 53.915794 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds