6,7-dimethoxy-2-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 627310
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: n1(c(CN2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C26H32N4O2/c1-31-25-14-20-9-13-29(17-21(20)15-26(25)32-2)23-7-4-11-28(18-23)19-24-8-5-12-30(24)22-6-3-10-27-16-22/h3,5-6,8,10,12,14-16,23H,4,7,9,11,13,17-19H2,1-2H3
• InChIKey: AEUGCPRQRCWWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3008545
• LogD (pH = 7.4): 2.1507003
• Log P: 3.511718
• Molar Refractivity: 138.1526 cm^3
• Polarizability: 50.152504 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.01
• LOG S: -2.88
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 4