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,N-dimethylbenzamide

• ChemBase ID: 215818
• Molecular Formular: C22H24N6O4
• Molecular Mass: 436.46376
• Monoisotopic Mass: 436.18590328
• SMILES: c1(n(nnn1)c1ccc(C(=O)N(C)C)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C(=O)N(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H24N6O4/c1-26(2)22(29)13-5-7-15(8-6-13)28-21(23-24-25-28)18-17-14(9-10-27(18)3)11-16-19(20(17)30-4)32-12-31-16/h5-8,11,18H,9-10,12H2,1-4H3
• InChIKey: SFOLWLDSCPEKNI-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,N-dimethylbenzamide
• 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,N-dimethylbenzamide

Database IDs

• PubChem SID: 164271728
• PubChem CID: 4834678

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.6211628
• LogD (pH = 7.4): 1.7629623
• Log P: 1.765106
• Molar Refractivity: 119.632 cm^3
• Polarizability: 44.866108 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds