7-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethoxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 220110
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C26H28N4O3/c31-25(29-16-14-28(15-17-29)12-4-8-20-6-2-1-3-7-20)19-33-21-10-11-23-22(18-21)26(32)30-13-5-9-24(30)27-23/h1-4,6-8,10-11,18H,5,9,12-17,19H2/b8-4+
• InChIKey: RJWUPGTXPZGQKO-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethoxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethoxy)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164276020
• PubChem CID: 17571960

CALCULATED PROPERTIES

• Acid pKa: 16.563059
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3464192
• LogD (pH = 7.4): 2.3194137
• Log P: 2.3663495
• Molar Refractivity: 130.3266 cm^3
• Polarizability: 48.45751 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds