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

• ChemBase ID: 188458
• Molecular Formular: C29H37N3O6
• Molecular Mass: 523.62058
• Monoisotopic Mass: 523.26823592
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1(Cc2ccc(cc2)OC(C)C)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C29H37N3O6/c1-18(2)38-22-10-8-20(9-11-22)16-29(26(33)30(4)28(35)31(5)27(29)34)17-32-13-12-21-14-24(36-6)25(37-7)15-23(21)19(32)3/h8-11,14-15,18-19H,12-13,16-17H2,1-7H3/t19-/m0/s1
• InChIKey: LTYZWHGFWFFQAO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244368
• PubChem CID: 6352349

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8722343
• LogD (pH = 7.4): 3.464122
• Log P: 3.7629635
• Molar Refractivity: 143.9392 cm^3
• Polarizability: 55.753006 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