2-hydroxy-5,5-dimethyl-1-(morpholine-4-carbonyl)-2-(prop-2-en-1-yl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinolin-3-one

• ChemBase ID: 182319
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C1(=C2N(C(=O)C1(O)CC=C)C(Cc1c2cccc1)(C)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCC1(O)C(=O)N2C(=C1C(=O)N1CCOCC1)c1ccccc1CC2(C)C
• InChI: InChI=1S/C22H26N2O4/c1-4-9-22(27)17(19(25)23-10-12-28-13-11-23)18-16-8-6-5-7-15(16)14-21(2,3)24(18)20(22)26/h4-8,27H,1,9-14H2,2-3H3
• InChIKey: CCZFHUGYJFXSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5,5-dimethyl-1-(morpholine-4-carbonyl)-2-(prop-2-en-1-yl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinolin-3-one
• IUPAC Traditional name: 2-hydroxy-5,5-dimethyl-1-(morpholine-4-carbonyl)-2-(prop-2-en-1-yl)-6H-pyrrolo[2,1-a]isoquinolin-3-one

Database IDs

• PubChem SID: 164238229
• PubChem CID: 2853180

CALCULATED PROPERTIES

• Acid pKa: 11.865857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0706552
• LogD (pH = 7.4): 1.0707477
• Log P: 1.070764
• Molar Refractivity: 107.2073 cm^3
• Polarizability: 40.926033 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds