methyl 2-[({1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yloxy}carbonyl)amino]benzoate

• ChemBase ID: 189163
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C12=Nc3c(CN1CCC2OC(=O)Nc1c(C(=O)OC)cccc1)cccc3
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)OC1CCN2C1=Nc1ccccc1C2
• InChI: InChI=1S/C20H19N3O4/c1-26-19(24)14-7-3-5-9-16(14)22-20(25)27-17-10-11-23-12-13-6-2-4-8-15(13)21-18(17)23/h2-9,17H,10-12H2,1H3,(H,22,25)
• InChIKey: RMOBUSWNGYMVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245073
• PubChem CID: 3773489

CALCULATED PROPERTIES

• Acid pKa: 12.134741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5724291
• LogD (pH = 7.4): 2.8101664
• Log P: 3.014894
• Molar Refractivity: 102.61 cm^3
• Polarizability: 37.68413 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds