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

• ChemBase ID: 222061
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCCc1ccc(cc1)OC)cc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C21H21N3O3/c1-27-16-7-4-14(5-8-16)10-11-22-20(25)15-6-9-17-18(13-15)23-19-3-2-12-24(19)21(17)26/h4-9,13H,2-3,10-12H2,1H3,(H,22,25)
• InChIKey: HOJSRLQLWXTMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277971
• PubChem CID: 26644168

CALCULATED PROPERTIES

• Acid pKa: 13.946671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.153361
• LogD (pH = 7.4): 2.153892
• Log P: 2.153899
• Molar Refractivity: 104.9878 cm^3
• Polarizability: 38.40935 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds