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

• ChemBase ID: 215375
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Nc1ccncc1
• Canonical SMILES: COc1c2c(CCN(C2Nc2ccncc2)C)cc2c1OCO2
• InChI: InChI=1S/C17H19N3O3/c1-20-8-5-11-9-13-15(23-10-22-13)16(21-2)14(11)17(20)19-12-3-6-18-7-4-12/h3-4,6-7,9,17H,5,8,10H2,1-2H3,(H,18,19)
• InChIKey: HUQDBZGOUSLPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pyridin-4-amine
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pyridin-4-amine

Database IDs

• PubChem SID: 164271285
• PubChem CID: 16405975

CALCULATED PROPERTIES

• Acid pKa: 19.8913
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7632717
• LogD (pH = 7.4): 0.97811824
• Log P: 1.8027979
• Molar Refractivity: 87.0039 cm^3
• Polarizability: 33.228394 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds