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

• ChemBase ID: 194017
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C1(=C2N(C(=O)C1=O)C(Cc1c2cccc1)(CC)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCC1(CC)Cc2ccccc2C2=C(C(=O)C(=O)N12)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H26N2O3/c1-3-22(4-2)14-15-10-6-7-11-16(15)18-17(19(25)21(27)24(18)22)20(26)23-12-8-5-9-13-23/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3
• InChIKey: JYGFJAIEAMRPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249927
• PubChem CID: 1826808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.160548
• LogD (pH = 7.4): 3.16055
• Log P: 3.16055
• Molar Refractivity: 104.899 cm^3
• Polarizability: 39.92038 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