ethyl 5,5-dimethyl-2,3-dioxo-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-1-carboxylate

• ChemBase ID: 181119
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: N12C(=C(C(=O)C1=O)C(=O)OCC)c1c(CC2(C)C)cccc1
• Canonical SMILES: CCOC(=O)C1=C2c3ccccc3CC(N2C(=O)C1=O)(C)C
• InChI: InChI=1S/C17H17NO4/c1-4-22-16(21)12-13-11-8-6-5-7-10(11)9-17(2,3)18(13)15(20)14(12)19/h5-8H,4,9H2,1-3H3
• InChIKey: IXOSQPZYAZZOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237029
• PubChem CID: 3100303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3607652
• LogD (pH = 7.4): 2.3607652
• Log P: 2.3607652
• Molar Refractivity: 81.6111 cm^3
• Polarizability: 31.015661 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