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

• ChemBase ID: 215808
• Molecular Formular: C21H22N6O4
• Molecular Mass: 422.43718
• Monoisotopic Mass: 422.17025321
• SMILES: c1(n(nnn1)c1ccc(C(=O)NC)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: CNC(=O)c1ccc(cc1)n1nnnc1C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H22N6O4/c1-22-21(28)12-4-6-14(7-5-12)27-20(23-24-25-27)17-16-13(8-9-26(17)2)10-15-18(19(16)29-3)31-11-30-15/h4-7,10,17H,8-9,11H2,1-3H3,(H,22,28)
• InChIKey: UKJHTKPZMVMRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271718
• PubChem CID: 4834614

CALCULATED PROPERTIES

• Acid pKa: 15.100825
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.3972414
• LogD (pH = 7.4): 1.5392821
• Log P: 1.5414299
• Molar Refractivity: 114.7353 cm^3
• Polarizability: 43.031715 Å^3
• Polar Surface Area: 103.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds