(1S)-N-(4-carbamoylphenyl)-2'-(2-methylpropyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 225136
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: N1(C2(C(C(=O)Nc3ccc(C(=O)N)cc3)c3c(C1=O)cccc3)CCCC2)CC(C)C
• Canonical SMILES: CC(CN1C(=O)c2ccccc2C(C21CCCC2)C(=O)Nc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C25H29N3O3/c1-16(2)15-28-24(31)20-8-4-3-7-19(20)21(25(28)13-5-6-14-25)23(30)27-18-11-9-17(10-12-18)22(26)29/h3-4,7-12,16,21H,5-6,13-15H2,1-2H3,(H2,26,29)(H,27,30)
• InChIKey: ABTJBATWUOUEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-N-(4-carbamoylphenyl)-2'-(2-methylpropyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: (1S)-N-(4-carbamoylphenyl)-2'-(2-methylpropyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164281046
• PubChem CID: 56723704

CALCULATED PROPERTIES

• Acid pKa: 13.181127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4974813
• LogD (pH = 7.4): 3.497494
• Log P: 3.4974947
• Molar Refractivity: 121.728 cm^3
• Polarizability: 45.578964 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds