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

• ChemBase ID: 188204
• Molecular Formular: C34H42N2O6
• Molecular Mass: 574.70708
• Monoisotopic Mass: 574.30428707
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)CC1CC2N(CC1CC)CCc1c2cc(c(c1)OC)OC)C(=O)c1occc1
• Canonical SMILES: CCC1CN2CCc3c(C2CC1CC1c2cc(OC)c(cc2CCN1C(=O)c1ccco1)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C34H42N2O6/c1-6-21-20-35-11-9-22-16-30(38-2)32(40-4)18-25(22)27(35)14-24(21)15-28-26-19-33(41-5)31(39-3)17-23(26)10-12-36(28)34(37)29-8-7-13-42-29/h7-8,13,16-19,21,24,27-28H,6,9-12,14-15,20H2,1-5H3
• InChIKey: MYKURCFTIZBVPS-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)-2-(furan-2-carbonyl)-6,7-dimethoxy-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)-2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164244114
• PubChem CID: 3834467

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5291057
• LogD (pH = 7.4): 4.2950516
• Log P: 5.0126204
• Molar Refractivity: 162.378 cm^3
• Polarizability: 62.49049 Å^3
• Polar Surface Area: 73.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds