(3Z)-3-[(4-phenylpiperazin-1-yl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 185615
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c12n(c(=O)c3c(n1)cccc3)CC/C/2=C/N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=c1n2CC/C(=C/N3CCN(CC3)c3ccccc3)/c2nc2c1cccc2
• InChI: InChI=1S/C22H22N4O/c27-22-19-8-4-5-9-20(19)23-21-17(10-11-26(21)22)16-24-12-14-25(15-13-24)18-6-2-1-3-7-18/h1-9,16H,10-15H2/b17-16-
• InChIKey: ILPZFKLVOBFPDM-MSUUIHNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(4-phenylpiperazin-1-yl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: (3Z)-3-[(4-phenylpiperazin-1-yl)methylidene]-1H,2H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164241525
• PubChem CID: 1797727

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5546753
• LogD (pH = 7.4): 2.9919739
• Log P: 3.0017018
• Molar Refractivity: 109.8129 cm^3
• Polarizability: 39.88505 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds