1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase ID: 199135
• Molecular Formular: C26H31N3O8
• Molecular Mass: 513.53964
• Monoisotopic Mass: 513.21111497
• SMILES: c1(c(c([N+](=O)[O-])c(c(c1C)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC)C)C(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2c(C)c([N+](=O)[O-])c(c(c2C)[N+](=O)[O-])C(C)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C26H31N3O8/c1-13-19(14(2)23(29(33)34)21(26(3,4)5)22(13)28(31)32)17(30)11-16-20-15(8-9-27(16)6)10-18-24(25(20)35-7)37-12-36-18/h10,16H,8-9,11-12H2,1-7H3
• InChIKey: CTINTHRDYNWNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

Database IDs

• PubChem SID: 164255045
• PubChem CID: 3831437

CALCULATED PROPERTIES

• Acid pKa: 15.125117
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 4.4405518
• LogD (pH = 7.4): 5.358547
• Log P: 5.400963
• Molar Refractivity: 137.8094 cm^3
• Polarizability: 51.367 Å^3
• Polar Surface Area: 139.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds