5-{[4-(benzyloxy)-3-methoxyphenyl]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: 190177
• Molecular Formular: C34H39N3O7
• Molecular Mass: 601.68936
• Monoisotopic Mass: 601.2788006
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CC1(CN2CCc3c([C@@H]2C)cc(c(c3)OC)OC)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C34H39N3O7/c1-22-26-18-30(43-6)29(42-5)17-25(26)14-15-37(22)21-34(31(38)35(2)33(40)36(3)32(34)39)19-24-12-13-27(28(16-24)41-4)44-20-23-10-8-7-9-11-23/h7-13,16-18,22H,14-15,19-21H2,1-6H3/t22-/m0/s1
• InChIKey: GVHJDNIENNIFTN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(benzyloxy)-3-methoxyphenyl]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)-3-methoxyphenyl]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: 164246087
• PubChem CID: 16397448

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.6721945
• LogD (pH = 7.4): 4.2609043
• Log P: 4.556382
• Molar Refractivity: 165.8476 cm^3
• Polarizability: 64.17442 Å^3
• Polar Surface Area: 97.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds