7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 227432
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C19H22N4O4/c1-13(24)21-7-9-22(10-8-21)18(25)12-27-14-4-5-16-15(11-14)19(26)23-6-2-3-17(23)20-16/h4-5,11H,2-3,6-10,12H2,1H3
• InChIKey: WHYKFYRITVUVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164283342
• PubChem CID: 71754561

CALCULATED PROPERTIES

• Acid pKa: 16.562777
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.76166075
• LogD (pH = 7.4): -0.74140966
• Log P: -0.741145
• Molar Refractivity: 99.6666 cm^3
• Polarizability: 36.95166 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds