1-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 220284
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C19H21N3O5/c23-17(21-8-5-12(6-9-21)19(25)26)11-27-13-3-4-15-14(10-13)18(24)22-7-1-2-16(22)20-15/h3-4,10,12H,1-2,5-9,11H2,(H,25,26)
• InChIKey: RBMOKXSKSBYJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164276194
• PubChem CID: 17572106

CALCULATED PROPERTIES

• Acid pKa: 3.3936195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.561351
• LogD (pH = 7.4): -3.048817
• Log P: -0.5568327
• Molar Refractivity: 97.7272 cm^3
• Polarizability: 36.28774 Å^3
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds