1-{3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl}-3-phenyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 6341
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: C(=O)(CCn1c(=O)c(nc2ccccc12)c1ccccc1)N1[C@H](C(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCCC1)CCn1c2ccccc2nc(c1=O)c1ccccc1
• InChI: InChI=1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1
• InChIKey: KWCKZIJGKMCYCI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl}-3-phenyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-{3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2-one
• Synonyms: 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one

Database IDs

• PubChem SID: 162103423
• PubChem CID: 25155578

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2471511
• LogD (pH = 7.4): 2.2471511
• Log P: 2.2471511
• Molar Refractivity: 127.2636 cm^3
• Polarizability: 47.824196 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.31
• LOG S: -3.83
• Solubility (Water): 6.60e-02 g/l

DETAILS

DrugBank - DB08738

Drug information: experimental