N-[3-(dimethylamino)propyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220930
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)C
• InChI: InChI=1S/C18H24N4O3/c1-21(2)9-4-8-19-17(23)12-25-13-6-7-15-14(11-13)18(24)22-10-3-5-16(22)20-15/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,19,23)
• InChIKey: QBKCATSJUGSMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276840
• PubChem CID: 42507027

CALCULATED PROPERTIES

• Acid pKa: 14.633978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3046
• LogD (pH = 7.4): -1.8531485
• Log P: 0.03976929
• Molar Refractivity: 97.3331 cm^3
• Polarizability: 36.100094 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds