1-[4-({6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-ylidene}amino)phenyl]ethan-1-one

• ChemBase ID: 193914
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: C\1(=N/c2ccc(C(=O)C)cc2)/c2c(cc(c(c2)OC)OC)CC2(N1)CCCC2
• Canonical SMILES: COc1cc2/C(=N\c3ccc(cc3)C(=O)C)/NC3(Cc2cc1OC)CCCC3
• InChI: InChI=1S/C23H26N2O3/c1-15(26)16-6-8-18(9-7-16)24-22-19-13-21(28-3)20(27-2)12-17(19)14-23(25-22)10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,25)
• InChIKey: XXGHMKRCIZPNJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-ylidene}amino)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(4-{6',7'-dimethoxy-2',4'-dihydrospiro[cyclopentane-1,3'-isoquinoline]-1'-ylideneamino}phenyl)ethanone

Database IDs

• PubChem SID: 164249824
• PubChem CID: 1427336

CALCULATED PROPERTIES

• Acid pKa: 16.04121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8247628
• LogD (pH = 7.4): 3.7331069
• Log P: 3.7810848
• Molar Refractivity: 111.7203 cm^3
• Polarizability: 41.874355 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds