6-(carbamoylmethyl)-4-methoxy-5-[(4-methoxyphenyl)carbamoyl]-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 190466
• Molecular Formular: C22H26IN3O6
• Molecular Mass: 555.36281
• Monoisotopic Mass: 555.08663357
• SMILES: [N+]1(C(c2c(c3c(cc2CC1)OCO3)OC)C(=O)Nc1ccc(cc1)OC)(CC(=O)N)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1ccc(cc1)OC)[N+](CC2)(C)CC(=O)N.[I-]
• InChI: InChI=1S/C22H25N3O6.HI/c1-25(11-17(23)26)9-8-13-10-16-20(31-12-30-16)21(29-3)18(13)19(25)22(27)24-14-4-6-15(28-2)7-5-14;/h4-7,10,19H,8-9,11-12H2,1-3H3,(H2-,23,24,26,27);1H
• InChIKey: KUYFPONPOUSADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(carbamoylmethyl)-4-methoxy-5-[(4-methoxyphenyl)carbamoyl]-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 6-(carbamoylmethyl)-4-methoxy-5-[(4-methoxyphenyl)carbamoyl]-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164246376
• PubChem CID: 44660203

CALCULATED PROPERTIES

• Acid pKa: 12.047024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1046233
• LogD (pH = 7.4): -3.1039116
• Log P: -3.1046324
• Molar Refractivity: 124.5312 cm^3
• Polarizability: 43.427094 Å^3
• Polar Surface Area: 109.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds