1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)-4-[2-(pyridin-4-yl)ethyl]piperazine

• ChemBase ID: 223783
• Molecular Formular: C23H30N4O5S
• Molecular Mass: 474.5731
• Monoisotopic Mass: 474.19369108
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C23H30N4O5S/c1-25-9-6-18-19(15-25)20(30-2)21-22(32-16-31-21)23(18)33(28,29)27-13-11-26(12-14-27)10-5-17-3-7-24-8-4-17/h3-4,7-8H,5-6,9-16H2,1-2H3
• InChIKey: ZXOWDLBXORRJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)-4-[2-(pyridin-4-yl)ethyl]piperazine
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}-4-[2-(pyridin-4-yl)ethyl]piperazine

Database IDs

• PubChem SID: 164279693
• PubChem CID: 49652488

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.20640476
• LogD (pH = 7.4): 1.0790182
• Log P: 1.1160576
• Molar Refractivity: 125.3525 cm^3
• Polarizability: 49.172993 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds