2-chloro-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: 197303
• Molecular Formular: C27H23ClN2O3S
• Molecular Mass: 491.00112
• Monoisotopic Mass: 490.11179129
• SMILES: N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CC#CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCN2c3ccccc3Sc3c2cc(Cl)cc3)C)cc2c1OCO2
• InChI: InChI=1S/C27H23ClN2O3S/c1-29-13-11-17-14-22-26(33-16-32-22)27(31-2)25(17)20(29)7-5-12-30-19-6-3-4-8-23(19)34-24-10-9-18(28)15-21(24)30/h3-4,6,8-10,14-15,20H,11-13,16H2,1-2H3
• InChIKey: SEBLGYXKKCWBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-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: 2-chloro-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: 164253213
• PubChem CID: 3603801

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.352434
• LogD (pH = 7.4): 6.203367
• Log P: 6.2385755
• Molar Refractivity: 137.2768 cm^3
• Polarizability: 52.311935 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