1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-2-[4-(2-methylpropoxy)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 188329
• Molecular Formular: C40H52N2O6
• Molecular Mass: 656.85068
• Monoisotopic Mass: 656.38253739
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)CC1CC2N(CC1CC)CCc1c2cc(c(c1)OC)OC)C(=O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CCC1CN2CCc3c(C2CC1CC1c2cc(OC)c(cc2CCN1C(=O)c1ccc(cc1)OCC(C)C)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C40H52N2O6/c1-8-26-23-41-15-13-28-19-36(44-4)38(46-6)21-32(28)34(41)17-30(26)18-35-33-22-39(47-7)37(45-5)20-29(33)14-16-42(35)40(43)27-9-11-31(12-10-27)48-24-25(2)3/h9-12,19-22,25-26,30,34-35H,8,13-18,23-24H2,1-7H3
• InChIKey: IOJSFOKYYCHIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-2-[4-(2-methylpropoxy)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-2-[4-(2-methylpropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164244239
• PubChem CID: 3742129

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.5554895
• LogD (pH = 7.4): 6.321437
• Log P: 7.0390058
• Molar Refractivity: 190.1945 cm^3
• Polarizability: 73.65602 Å^3
• Polar Surface Area: 69.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds