2'-(2-methoxyethyl)-4'-(pyrrolidine-1-carbonyl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-1'-one

• ChemBase ID: 225762
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCCC2)C(=O)N1CCCC1
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-16-15-24-20(25)18-10-4-3-9-17(18)19(21(26)23-13-7-8-14-23)22(24)11-5-2-6-12-22/h3-4,9-10,19H,2,5-8,11-16H2,1H3
• InChIKey: DRMNIMXVWDHKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(2-methoxyethyl)-4'-(pyrrolidine-1-carbonyl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-1'-one
• IUPAC Traditional name: 2'-(2-methoxyethyl)-4'-(pyrrolidine-1-carbonyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline]-1'-one

Database IDs

• PubChem SID: 164281672
• PubChem CID: 71753535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4120464
• LogD (pH = 7.4): 2.4120493
• Log P: 2.4120495
• Molar Refractivity: 105.4292 cm^3
• Polarizability: 40.496593 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds