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

• ChemBase ID: 190312
• Molecular Formular: C31H33N3O6
• Molecular Mass: 543.61022
• Monoisotopic Mass: 543.23693579
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CN2CCc3c([C@@H]2C)cc(c(c3)OC)OC)C(=O)NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C31H33N3O6/c1-20-25-17-27(40-4)26(39-3)16-22(25)14-15-33(20)19-31(18-21-10-12-24(38-2)13-11-21)28(35)32-30(37)34(29(31)36)23-8-6-5-7-9-23/h5-13,16-17,20H,14-15,18-19H2,1-4H3,(H,32,35,37)/t20-,31?/m0/s1
• InChIKey: RPOCLRMLCJYPNM-MFYZJFEASA-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-methoxyphenyl)methyl]-1-phenyl-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-methoxyphenyl)methyl]-1-phenyl-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164246222
• PubChem CID: 16397491

CALCULATED PROPERTIES

• Acid pKa: 8.024781
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.568037
• LogD (pH = 7.4): 4.020649
• Log P: 3.9837086
• Molar Refractivity: 149.6527 cm^3
• Polarizability: 57.953804 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds