N-cyclohexyl-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 222418
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NC1CCCCC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NC1CCCCC1
• InChI: InChI=1S/C18H21N3O2/c22-17(19-13-5-2-1-3-6-13)12-8-9-14-15(11-12)20-16-7-4-10-21(16)18(14)23/h8-9,11,13H,1-7,10H2,(H,19,22)
• InChIKey: POPAFJUONHIJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC Traditional name: N-cyclohexyl-9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

Database IDs

• PubChem SID: 164278328
• PubChem CID: 8713331

CALCULATED PROPERTIES

• Acid pKa: 14.052991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.097169
• LogD (pH = 7.4): 2.0976996
• Log P: 2.0977063
• Molar Refractivity: 90.1712 cm^3
• Polarizability: 32.93929 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds