7-(hexyloxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 219971
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C17H22N2O2/c1-2-3-4-5-11-21-13-8-9-15-14(12-13)17(20)19-10-6-7-16(19)18-15/h8-9,12H,2-7,10-11H2,1H3
• InChIKey: QTCPBUKNITVZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(hexyloxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-(hexyloxy)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164275881
• PubChem CID: 17571837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2571096
• LogD (pH = 7.4): 3.2791953
• Log P: 3.2794845
• Molar Refractivity: 84.7207 cm^3
• Polarizability: 31.498533 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds