3-{4'H-spiro[cyclohexane-1,3'-isoquinoline]-1'-yl}-2H-chromen-2-one

• ChemBase ID: 194186
• Molecular Formular: C23H21NO2
• Molecular Mass: 343.41834
• Monoisotopic Mass: 343.15722892
• SMILES: c1(C2=NC3(Cc4c2cccc4)CCCCC3)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccccc2cc1C1=NC2(CCCCC2)Cc2c1cccc2
• InChI: InChI=1S/C23H21NO2/c25-22-19(14-16-8-3-5-11-20(16)26-22)21-18-10-4-2-9-17(18)15-23(24-21)12-6-1-7-13-23/h2-5,8-11,14H,1,6-7,12-13,15H2
• InChIKey: KOBQFTDAWUCPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4'H-spiro[cyclohexane-1,3'-isoquinoline]-1'-yl}-2H-chromen-2-one
• IUPAC Traditional name: 3-{4'H-spiro[cyclohexane-1,3'-isoquinoline]-1'-yl}chromen-2-one

Database IDs

• PubChem SID: 164250096
• PubChem CID: 709478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1057076
• LogD (pH = 7.4): 5.1238704
• Log P: 5.124107
• Molar Refractivity: 102.6072 cm^3
• Polarizability: 39.2171 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds