1-(ethanesulfonyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}piperidine-4-carboxamide

• ChemBase ID: 221966
• Molecular Formular: C20H29N3O6S
• Molecular Mass: 439.52576
• Monoisotopic Mass: 439.17770666
• SMILES: S(=O)(=O)(N1CCC(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)CC1)CC
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C20H29N3O6S/c1-4-30(25,26)23-9-5-13(6-10-23)20(24)21-16-14-7-8-22(2)11-15(14)17(27-3)19-18(16)28-12-29-19/h13H,4-12H2,1-3H3,(H,21,24)
• InChIKey: PNUZQCRJGABQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(ethanesulfonyl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}piperidine-4-carboxamide

Database IDs

• PubChem SID: 164277876
• PubChem CID: 39377487

CALCULATED PROPERTIES

• Acid pKa: 12.30882
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8589694
• LogD (pH = 7.4): 0.2945921
• Log P: 0.3753598
• Molar Refractivity: 113.4743 cm^3
• Polarizability: 44.00487 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds