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

• ChemBase ID: 190043
• Molecular Formular: C23H29N3O6
• Molecular Mass: 443.49286
• Monoisotopic Mass: 443.20563566
• SMILES: c12C(NC(=O)NCCc3cc(c(cc3)OC)OC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1cc(CCNC(=O)NC2N(C)CCc3c2c(OC)c2c(c3)OCO2)ccc1OC
• InChI: InChI=1S/C23H29N3O6/c1-26-10-8-15-12-18-20(32-13-31-18)21(30-4)19(15)22(26)25-23(27)24-9-7-14-5-6-16(28-2)17(11-14)29-3/h5-6,11-12,22H,7-10,13H2,1-4H3,(H2,24,25,27)
• InChIKey: OIOBSHSWPITTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245953
• PubChem CID: 3752817

CALCULATED PROPERTIES

• Acid pKa: 13.81119
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2165926
• LogD (pH = 7.4): 2.3536959
• Log P: 2.3557565
• Molar Refractivity: 118.139 cm^3
• Polarizability: 45.930927 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds