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

• ChemBase ID: 220048
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCCCCC
• Canonical SMILES: CCCCCOc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C16H20N2O2/c1-2-3-4-10-20-12-7-8-14-13(11-12)16(19)18-9-5-6-15(18)17-14/h7-8,11H,2-6,9-10H2,1H3
• InChIKey: VYYPNDDZZRMPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275958
• PubChem CID: 17571906

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.812541
• LogD (pH = 7.4): 2.8346267
• Log P: 2.8349159
• Molar Refractivity: 80.1197 cm^3
• Polarizability: 29.658222 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds