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

• ChemBase ID: 198962
• Molecular Formular: C25H31N3O5S
• Molecular Mass: 485.59574
• Monoisotopic Mass: 485.19844211
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1sc(cc1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1(Cc2ccc(s2)C)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C25H31N3O5S/c1-15-7-8-18(34-15)13-25(22(29)26(3)24(31)27(4)23(25)30)14-28-10-9-17-11-20(32-5)21(33-6)12-19(17)16(28)2/h7-8,11-12,16H,9-10,13-14H2,1-6H3/t16-/m0/s1
• InChIKey: FHCZYRRRJLFSLZ-INIZCTEOSA-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-[(5-methylthiophen-2-yl)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}-1,3-dimethyl-5-[(5-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164254872
• PubChem CID: 6353690

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8267853
• LogD (pH = 7.4): 3.4130583
• Log P: 3.705994
• Molar Refractivity: 130.4088 cm^3
• Polarizability: 49.997395 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds