9-oxo-N-[4-(propan-2-yl)phenyl]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 221937
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1ccc(cc1)C(C)C)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H21N3O2/c1-13(2)14-5-8-16(9-6-14)22-20(25)15-7-10-17-18(12-15)23-19-4-3-11-24(19)21(17)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,25)
• InChIKey: LHRRTPHXIGUWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-N-[4-(propan-2-yl)phenyl]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

Database IDs

• PubChem SID: 164277847
• PubChem CID: 26721312

CALCULATED PROPERTIES

• Acid pKa: 11.878307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5605526
• LogD (pH = 7.4): 3.560994
• Log P: 3.5610135
• Molar Refractivity: 104.9062 cm^3
• Polarizability: 37.827213 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds