(3E)-3-(cyclohexylmethylidene)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 181190
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C/C1CCCCC1)/CC2
• Canonical SMILES: O=c1c2ccccc2nc2n1CC/C/2=C\C1CCCCC1
• InChI: InChI=1S/C18H20N2O/c21-18-15-8-4-5-9-16(15)19-17-14(10-11-20(17)18)12-13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2/b14-12+
• InChIKey: JSUXOMFTZPXDRN-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237100
• PubChem CID: 927630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6615915
• LogD (pH = 7.4): 3.6636043
• Log P: 3.66363
• Molar Refractivity: 86.3837 cm^3
• Polarizability: 31.697603 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds