6,7-dimethoxy-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 404992
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1c(N2Cc3c(cc(c(c3)OC)OC)CC2)ccc2c1[nH]cc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H19N3O2/c1-22-15-9-13-6-8-21(11-14(13)10-16(15)23-2)17-4-3-12-5-7-19-18(12)20-17/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,19,20)
• InChIKey: SVCYAOMLOQGXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.498403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.858586
• LogD (pH = 7.4): 3.360294
• Log P: 3.373318
• Molar Refractivity: 90.5309 cm^3
• Polarizability: 34.453945 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.59
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3