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

• ChemBase ID: 182976
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C1(=C2N(C(=O)C1(O)CC=C)C(Cc1c2cccc1)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCC1(O)C(=O)N2C(=C1C(=O)N1CCCCC1)c1ccccc1CC2(C)C
• InChI: InChI=1S/C23H28N2O3/c1-4-12-23(28)18(20(26)24-13-8-5-9-14-24)19-17-11-7-6-10-16(17)15-22(2,3)25(19)21(23)27/h4,6-7,10-11,28H,1,5,8-9,12-15H2,2-3H3
• InChIKey: OATSXMUZVZVPCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238886
• PubChem CID: 2853495

CALCULATED PROPERTIES

• Acid pKa: 11.866095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1393032
• LogD (pH = 7.4): 2.1396117
• Log P: 2.1396306
• Molar Refractivity: 110.2748 cm^3
• Polarizability: 42.066166 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds