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

• ChemBase ID: 190382
• Molecular Formular: C28H35N3O7
• Molecular Mass: 525.5934
• Monoisotopic Mass: 525.24750048
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CC1(CN2CCc3c([C@@H]2C)cc(c(c3)OC)OC)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C28H35N3O7/c1-17-21-14-24(38-7)23(37-6)12-18(21)10-11-31(17)16-28(25(32)29(2)27(34)30(3)26(28)33)15-19-8-9-20(35-4)13-22(19)36-5/h8-9,12-14,17H,10-11,15-16H2,1-7H3/t17-/m0/s1
• InChIKey: LEIMFVQXZBMINP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246292
• PubChem CID: 6351008

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.98076385
• LogD (pH = 7.4): 2.5530097
• Log P: 2.8319092
• Molar Refractivity: 141.235 cm^3
• Polarizability: 54.614975 Å^3
• Polar Surface Area: 97.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds