7-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 220245
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C22H21N3O3/c26-21(24-11-9-15-4-1-2-5-16(15)13-24)14-28-17-7-8-19-18(12-17)22(27)25-10-3-6-20(25)23-19/h1-2,4-5,7-8,12H,3,6,9-11,13-14H2
• InChIKey: KVPXMVZLSVJFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164276155
• PubChem CID: 17572068

CALCULATED PROPERTIES

• Acid pKa: 16.539974
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9286873
• LogD (pH = 7.4): 1.948938
• Log P: 1.9492027
• Molar Refractivity: 107.2675 cm^3
• Polarizability: 39.734287 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds