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

• ChemBase ID: 189935
• Molecular Formular: C26H31N3O5
• Molecular Mass: 465.54144
• Monoisotopic Mass: 465.22637111
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1(Cc2ccccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C26H31N3O5/c1-17-20-14-22(34-5)21(33-4)13-19(20)11-12-29(17)16-26(15-18-9-7-6-8-10-18)23(30)27(2)25(32)28(3)24(26)31/h6-10,13-14,17H,11-12,15-16H2,1-5H3/t17-/m0/s1
• InChIKey: MMFXTLVJHACNTM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245845
• PubChem CID: 16397393

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2521017
• LogD (pH = 7.4): 2.8461215
• Log P: 3.1472518
• Molar Refractivity: 128.3086 cm^3
• Polarizability: 49.547672 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds