ethyl 2-[({1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yloxy}carbonyl)amino]acetate hydrochloride

• ChemBase ID: 189224
• Molecular Formular: C16H20ClN3O4
• Molecular Mass: 353.8007
• Monoisotopic Mass: 353.11423382
• SMILES: C12=Nc3c(CN1CCC2OC(=O)NCC(=O)OCC)cccc3.Cl
• Canonical SMILES: CCOC(=O)CNC(=O)OC1CCN2C1=Nc1ccccc1C2.Cl
• InChI: InChI=1S/C16H19N3O4.ClH/c1-2-22-14(20)9-17-16(21)23-13-7-8-19-10-11-5-3-4-6-12(11)18-15(13)19;/h3-6,13H,2,7-10H2,1H3,(H,17,21);1H
• InChIKey: YXSYJGNOGBKKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[({1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yloxy}carbonyl)amino]acetate hydrochloride
• IUPAC Traditional name: ethyl 2-[({1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yloxy}carbonyl)amino]acetate hydrochloride

Database IDs

• PubChem SID: 164245134
• PubChem CID: 24747435

CALCULATED PROPERTIES

• Acid pKa: 13.158151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46793577
• LogD (pH = 7.4): 0.7698075
• Log P: 0.974534
• Molar Refractivity: 84.6286 cm^3
• Polarizability: 31.849817 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds