3-{2,8-dihydrospiro[[1,3]dioxolo[4,5-g]isoquinoline-7,1'-cyclohexane]-5-yl}-2H-chromen-2-one

• ChemBase ID: 194352
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1(C2=NC3(Cc4c2cc2c(c4)OCO2)CCCCC3)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccccc2cc1C1=NC2(CCCCC2)Cc2c1cc1OCOc1c2
• InChI: InChI=1S/C24H21NO4/c26-23-18(10-15-6-2-3-7-19(15)29-23)22-17-12-21-20(27-14-28-21)11-16(17)13-24(25-22)8-4-1-5-9-24/h2-3,6-7,10-12H,1,4-5,8-9,13-14H2
• InChIKey: MAUKZSNVJQDCFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,8-dihydrospiro[[1,3]dioxolo[4,5-g]isoquinoline-7,1'-cyclohexane]-5-yl}-2H-chromen-2-one
• IUPAC Traditional name: 3-{2,8-dihydrospiro[[1,3]dioxolo[4,5-g]isoquinoline-7,1'-cyclohexane]-5-yl}chromen-2-one

Database IDs

• PubChem SID: 164250262
• PubChem CID: 1081485

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.739999
• LogD (pH = 7.4): 4.747247
• Log P: 4.7473407
• Molar Refractivity: 108.3741 cm^3
• Polarizability: 41.664555 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds