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

• ChemBase ID: 219962
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc2c(c1)c(=O)n1c(n2)CCC1)C
• InChI: InChI=1S/C16H20N2O2/c1-11(2)7-9-20-12-5-6-14-13(10-12)16(19)18-8-3-4-15(18)17-14/h5-6,10-11H,3-4,7-9H2,1-2H3
• InChIKey: YSIQNGFBVQMTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275872
• PubChem CID: 17571829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6549938
• LogD (pH = 7.4): 2.677077
• Log P: 2.6773665
• Molar Refractivity: 80.0673 cm^3
• Polarizability: 29.658222 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds