5-(2H-1,3-benzodioxol-5-ylmethyl)-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: 189915
• Molecular Formular: C27H31N3O7
• Molecular Mass: 509.55094
• Monoisotopic Mass: 509.21620035
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2CCN([C@H](c2cc1OC)C)CC1(Cc2ccc3c(c2)OCO3)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C27H31N3O7/c1-16-19-12-22(35-5)21(34-4)11-18(19)8-9-30(16)14-27(24(31)28(2)26(33)29(3)25(27)32)13-17-6-7-20-23(10-17)37-15-36-20/h6-7,10-12,16H,8-9,13-15H2,1-5H3/t16-/m0/s1
• InChIKey: GGZWSPXTROUOQT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164245825
• PubChem CID: 16397389

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.88759094
• LogD (pH = 7.4): 2.4756694
• Log P: 2.7704852
• Molar Refractivity: 134.0755 cm^3
• Polarizability: 52.06068 Å^3
• Polar Surface Area: 97.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds