N-[(3,4-dimethoxyphenyl)methyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220397
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc3c(c2)c(=O)n2c(n3)CCC2)ccc1OC
• InChI: InChI=1S/C22H23N3O5/c1-28-18-8-5-14(10-19(18)29-2)12-23-21(26)13-30-15-6-7-17-16(11-15)22(27)25-9-3-4-20(25)24-17/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,26)
• InChIKey: ROHNKKNHBVIEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276307
• PubChem CID: 17572210

CALCULATED PROPERTIES

• Acid pKa: 13.468616
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3497784
• LogD (pH = 7.4): 1.3700306
• Log P: 1.3702956
• Molar Refractivity: 111.9876 cm^3
• Polarizability: 41.8548 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds