N-[4-cyclopentyl-2-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-3-oxobutan-2-yl]formamide

• ChemBase ID: 215826
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: c12C(CC(C(=O)CC3CCCC3)(NC=O)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O=CNC(C(=O)CC1CCCC1)(CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)C
• InChI: InChI=1S/C23H32N2O5/c1-23(24-13-26,19(27)10-15-6-4-5-7-15)12-17-20-16(8-9-25(17)2)11-18-21(22(20)28-3)30-14-29-18/h11,13,15,17H,4-10,12,14H2,1-3H3,(H,24,26)
• InChIKey: FPAPHBQBVPMACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271736
• PubChem CID: 16406368

CALCULATED PROPERTIES

• Acid pKa: 12.892727
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3565236
• LogD (pH = 7.4): 2.6896372
• Log P: 2.8228502
• Molar Refractivity: 112.8497 cm^3
• Polarizability: 44.2248 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds