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

• ChemBase ID: 201914
• Molecular Formular: C20H21N5O4
• Molecular Mass: 395.41184
• Monoisotopic Mass: 395.15935418
• SMILES: c1(n(nnn1)c1ccc(cc1)OC)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C20H21N5O4/c1-24-9-8-12-10-15-18(29-11-28-15)19(27-3)16(12)17(24)20-21-22-23-25(20)13-4-6-14(26-2)7-5-13/h4-7,10,17H,8-9,11H2,1-3H3
• InChIKey: KHCOAAFAUYNGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257824
• PubChem CID: 3267323

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.1566029
• LogD (pH = 7.4): 2.3071418
• Log P: 2.3094423
• Molar Refractivity: 107.2234 cm^3
• Polarizability: 40.854282 Å^3
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds