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

• ChemBase ID: 190040
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c12C(NC(=O)Nc3cc(OC)ccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2NC(=O)Nc2cccc(c2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C20H23N3O5/c1-23-8-7-12-9-15-17(28-11-27-15)18(26-3)16(12)19(23)22-20(24)21-13-5-4-6-14(10-13)25-2/h4-6,9-10,19H,7-8,11H2,1-3H3,(H2,21,22,24)
• InChIKey: MLJYZOQWPQJOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245950
• PubChem CID: 3752773

CALCULATED PROPERTIES

• Acid pKa: 13.014865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3984184
• LogD (pH = 7.4): 2.5161333
• Log P: 2.5178618
• Molar Refractivity: 103.8666 cm^3
• Polarizability: 39.71125 Å^3
• Polar Surface Area: 81.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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