N-(2-hydroxy-2-phenylethyl)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 223069
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCC(c1ccccc1)O)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NCC(c1ccccc1)O
• InChI: InChI=1S/C20H19N3O3/c24-17(13-5-2-1-3-6-13)12-21-19(25)14-8-9-15-16(11-14)22-18-7-4-10-23(18)20(15)26/h1-3,5-6,8-9,11,17,24H,4,7,10,12H2,(H,21,25)
• InChIKey: XERVZMDAPXYAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278979
• PubChem CID: 45490672

CALCULATED PROPERTIES

• Acid pKa: 13.694522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3920368
• LogD (pH = 7.4): 1.392567
• Log P: 1.3925741
• Molar Refractivity: 99.7321 cm^3
• Polarizability: 36.51261 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds