ethyl 2',3'-dioxo-3',6'-dihydro-2'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinoline]-1'-carboxylate

• ChemBase ID: 193925
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: N12C(=C(C(=O)C1=O)C(=O)OCC)c1c(CC32CCCC3)cccc1
• Canonical SMILES: CCOC(=O)C1=C2c3ccccc3CC3(N2C(=O)C1=O)CCCC3
• InChI: InChI=1S/C19H19NO4/c1-2-24-18(23)14-15-13-8-4-3-7-12(13)11-19(9-5-6-10-19)20(15)17(22)16(14)21/h3-4,7-8H,2,5-6,9-11H2,1H3
• InChIKey: YABSGFOOVSWPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2',3'-dioxo-3',6'-dihydro-2'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinoline]-1'-carboxylate
• IUPAC Traditional name: ethyl 2',3'-dioxo-6'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinoline]-1'-carboxylate

Database IDs

• PubChem SID: 164249835
• PubChem CID: 1798159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.942084
• LogD (pH = 7.4): 2.942084
• Log P: 2.942084
• Molar Refractivity: 88.8569 cm^3
• Polarizability: 33.96725 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds