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

• ChemBase ID: 191778
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: c12c(c3c(cc1CCN(C2C#CCNc1c(cc([N+](=O)[O-])cc1)C)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCNc2ccc(cc2C)[N+](=O)[O-])C)cc2c1OCO2
• InChI: InChI=1S/C22H23N3O5/c1-14-11-16(25(26)27)6-7-17(14)23-9-4-5-18-20-15(8-10-24(18)2)12-19-21(22(20)28-3)30-13-29-19/h6-7,11-12,18,23H,8-10,13H2,1-3H3
• InChIKey: UYJFJURKVQYFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247688
• PubChem CID: 3794482

CALCULATED PROPERTIES

• Acid pKa: 13.039999
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7393818
• LogD (pH = 7.4): 3.6410625
• Log P: 3.681609
• Molar Refractivity: 115.0227 cm^3
• Polarizability: 42.20506 Å^3
• Polar Surface Area: 88.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds