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

• ChemBase ID: 222667
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCCc1ccc(cc1)O)cc3
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C20H19N3O3/c24-15-6-3-13(4-7-15)9-10-21-19(25)14-5-8-16-17(12-14)22-18-2-1-11-23(18)20(16)26/h3-8,12,24H,1-2,9-11H2,(H,21,25)
• InChIKey: FAJRORKSNXDRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278577
• PubChem CID: 39378365

CALCULATED PROPERTIES

• Acid pKa: 9.504572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0074244
• LogD (pH = 7.4): 2.0046177
• Log P: 2.008005
• Molar Refractivity: 100.5055 cm^3
• Polarizability: 36.501087 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