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

• ChemBase ID: 189827
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(n(nnn1)c1cc(ccc1)C)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)c1nnnn1c1cccc(c1)C
• InChI: InChI=1S/C20H21N5O3/c1-12-5-4-6-14(9-12)25-20(21-22-23-25)17-16-13(7-8-24(17)2)10-15-18(19(16)26-3)28-11-27-15/h4-6,9-10,17H,7-8,11H2,1-3H3
• InChIKey: PQNNYWVFQYWEKH-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-(3-methylphenyl)-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-(3-methylphenyl)-1,2,3,4-tetrazole

Database IDs

• PubChem SID: 164245737
• PubChem CID: 3805952

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7987947
• LogD (pH = 7.4): 2.9777026
• Log P: 2.9805348
• Molar Refractivity: 105.8014 cm^3
• Polarizability: 40.08589 Å^3
• Polar Surface Area: 74.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds