6-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carboxamide

• ChemBase ID: 641611
• Molecular Formular: C29H33N3O5
• Molecular Mass: 503.58942
• Monoisotopic Mass: 503.24202117
• SMILES: c1(c(C(=O)N(CC2OCCOC2)C)ccc(n1)c1c(ccc(c1)OC)OC)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(n1)N1CCc2c(C1)cccc2)C(=O)N(CC1OCCOC1)C)OC
• InChI: InChI=1S/C29H33N3O5/c1-31(18-23-19-36-14-15-37-23)29(33)24-9-10-26(25-16-22(34-2)8-11-27(25)35-3)30-28(24)32-13-12-20-6-4-5-7-21(20)17-32/h4-11,16,23H,12-15,17-19H2,1-3H3
• InChIKey: IRPRSNNSCWBNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridine-3-carboxamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-6-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.025771
• LogD (pH = 7.4): 4.032368
• Log P: 4.032453
• Molar Refractivity: 142.916 cm^3
• Polarizability: 55.403553 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.22
• LOG S: -4.81
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 5