1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-nonylurea

• ChemBase ID: 189833
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: c12C(NC(=O)NCCCCCCCCC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: CCCCCCCCCNC(=O)NC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H35N3O4/c1-4-5-6-7-8-9-10-12-23-22(26)24-21-18-16(11-13-25(21)2)14-17-19(20(18)27-3)29-15-28-17/h14,21H,4-13,15H2,1-3H3,(H2,23,24,26)
• InChIKey: BARGXDSYDJLKHB-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-5-yl}-3-nonylurea
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-nonylurea

Database IDs

• PubChem SID: 164245743
• PubChem CID: 3758315

CALCULATED PROPERTIES

• Acid pKa: 14.202739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.065543
• LogD (pH = 7.4): 4.2026463
• Log P: 4.204707
• Molar Refractivity: 112.7236 cm^3
• Polarizability: 44.15884 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds