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

• ChemBase ID: 201567
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c12n(c(=O)c3c(n1)cccc3)CC/C/2=C/N(CC)CC
• Canonical SMILES: CCN(/C=C\1/CCn2c1nc1ccccc1c2=O)CC
• InChI: InChI=1S/C16H19N3O/c1-3-18(4-2)11-12-9-10-19-15(12)17-14-8-6-5-7-13(14)16(19)20/h5-8,11H,3-4,9-10H2,1-2H3/b12-11-
• InChIKey: ZPNWKGLZZLVRKE-QXMHVHEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257477
• PubChem CID: 908895

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.153774
• LogD (pH = 7.4): 1.7117308
• Log P: 1.9770781
• Molar Refractivity: 82.7615 cm^3
• Polarizability: 29.875223 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds