5,5-diethyl-1-(pyrrolidine-1-carbonyl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-2,3-dione

• ChemBase ID: 194135
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C1(=C2N(C(=O)C1=O)C(Cc1c2cccc1)(CC)CC)C(=O)N1CCCC1
• Canonical SMILES: CCC1(CC)Cc2ccccc2C2=C(C(=O)C(=O)N12)C(=O)N1CCCC1
• InChI: InChI=1S/C21H24N2O3/c1-3-21(4-2)13-14-9-5-6-10-15(14)17-16(18(24)20(26)23(17)21)19(25)22-11-7-8-12-22/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
• InChIKey: CAKMLUFUBVRELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-diethyl-1-(pyrrolidine-1-carbonyl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-2,3-dione
• IUPAC Traditional name: 5,5-diethyl-1-(pyrrolidine-1-carbonyl)-6H-pyrrolo[2,1-a]isoquinoline-2,3-dione

Database IDs

• PubChem SID: 164250045
• PubChem CID: 1826841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7159805
• LogD (pH = 7.4): 2.7159815
• Log P: 2.7159815
• Molar Refractivity: 100.298 cm^3
• Polarizability: 38.080444 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds