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

• ChemBase ID: 220952
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)C
• InChI: InChI=1S/C17H22N4O3/c1-20(2)9-7-18-16(22)11-24-12-5-6-14-13(10-12)17(23)21-8-3-4-15(21)19-14/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,18,22)
• InChIKey: FAMXZWLRFLFMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276862
• PubChem CID: 42507057

CALCULATED PROPERTIES

• Acid pKa: 14.516797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.92881
• LogD (pH = 7.4): -1.1600568
• Log P: -0.020190451
• Molar Refractivity: 92.4677 cm^3
• Polarizability: 34.26485 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds