2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 227322
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N3O3/c1-23-15-8-11-6-7-21(10-12(11)9-16(15)24-2)18(22)17-13-4-3-5-14(13)19-20-17/h8-9H,3-7,10H2,1-2H3,(H,19,20)
• InChIKey: XXLCTKIKBLZOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164283232
• PubChem CID: 71684314

CALCULATED PROPERTIES

• Acid pKa: 14.451808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.182067
• LogD (pH = 7.4): 2.1820707
• Log P: 2.182071
• Molar Refractivity: 92.0065 cm^3
• Polarizability: 34.062157 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds