5-{[4-(benzyloxy)phenyl]methyl}-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: 189874
• Molecular Formular: C33H37N3O6
• Molecular Mass: 571.66338
• Monoisotopic Mass: 571.26823592
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1(Cc2ccc(cc2)OCc2ccccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C33H37N3O6/c1-22-27-18-29(41-5)28(40-4)17-25(27)15-16-36(22)21-33(30(37)34(2)32(39)35(3)31(33)38)19-23-11-13-26(14-12-23)42-20-24-9-7-6-8-10-24/h6-14,17-18,22H,15-16,19-21H2,1-5H3/t22-/m0/s1
• InChIKey: TYTYMACEYURKTQ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(benzyloxy)phenyl]methyl}-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-{[4-(benzyloxy)phenyl]methyl}-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: 164245784
• PubChem CID: 16397378

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.8233736
• LogD (pH = 7.4): 4.4152374
• Log P: 4.7140536
• Molar Refractivity: 159.3844 cm^3
• Polarizability: 61.64625 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds