(1S)-2'-(2-methoxyethyl)-4'-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-one

• ChemBase ID: 225829
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H30N2O3/c1-31-17-16-28-24(29)22-11-5-4-10-21(22)23(26(28)13-6-7-14-26)25(30)27-15-12-19-8-2-3-9-20(19)18-27/h2-5,8-11,23H,6-7,12-18H2,1H3
• InChIKey: OWKFPAFAXUSTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281739
• PubChem CID: 71753598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3260422
• LogD (pH = 7.4): 3.3260448
• Log P: 3.326045
• Molar Refractivity: 121.2094 cm^3
• Polarizability: 46.398617 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