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

• ChemBase ID: 222562
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NC(CCc1ccccc1)C)cc3
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-15(9-10-16-6-3-2-4-7-16)23-21(26)17-11-12-18-19(14-17)24-20-8-5-13-25(20)22(18)27/h2-4,6-7,11-12,14-15H,5,8-10,13H2,1H3,(H,23,26)
• InChIKey: ALWMAPGZCXSZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278472
• PubChem CID: 42649036

CALCULATED PROPERTIES

• Acid pKa: 14.056655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1721766
• LogD (pH = 7.4): 3.172707
• Log P: 3.172714
• Molar Refractivity: 107.5444 cm^3
• Polarizability: 39.56552 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds