1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(4-acetylphenyl)carbamate

• ChemBase ID: 188719
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: C12=Nc3c(CN1CCC2OC(=O)Nc1ccc(C(=O)C)cc1)cccc3
• Canonical SMILES: O=C(OC1CCN2C1=Nc1ccccc1C2)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H19N3O3/c1-13(24)14-6-8-16(9-7-14)21-20(25)26-18-10-11-23-12-15-4-2-3-5-17(15)22-19(18)23/h2-9,18H,10-12H2,1H3,(H,21,25)
• InChIKey: UUHOVFWFIBJYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(4-acetylphenyl)carbamate
• IUPAC Traditional name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(4-acetylphenyl)carbamate

Database IDs

• PubChem SID: 164244629
• PubChem CID: 4615921

CALCULATED PROPERTIES

• Acid pKa: 12.753936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1265974
• LogD (pH = 7.4): 2.3643389
• Log P: 2.5690646
• Molar Refractivity: 100.9875 cm^3
• Polarizability: 36.978943 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds