10-(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)-10H-phenothiazine

• ChemBase ID: 200305
• Molecular Formular: C27H24N2O3S
• Molecular Mass: 456.55606
• Monoisotopic Mass: 456.15076364
• SMILES: N1(c2c(Sc3c1cccc3)cccc2)CC#CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCN2c3ccccc3Sc3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C27H24N2O3S/c1-28-15-13-18-16-22-26(32-17-31-22)27(30-2)25(18)21(28)10-7-14-29-19-8-3-5-11-23(19)33-24-12-6-4-9-20(24)29/h3-6,8-9,11-12,16,21H,13-15,17H2,1-2H3
• InChIKey: DTZOGFSUESRHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)-10H-phenothiazine
• IUPAC Traditional name: 10-(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)phenothiazine

Database IDs

• PubChem SID: 164256215
• PubChem CID: 3645190

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.740871
• LogD (pH = 7.4): 5.5986433
• Log P: 5.6345305
• Molar Refractivity: 132.472 cm^3
• Polarizability: 50.45128 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds