N-(6-methylheptan-2-yl)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 222650
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NC(CCCC(C)C)C)cc3
• Canonical SMILES: CC(CCCC(NC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)6-4-7-14(3)21-19(24)15-9-10-16-17(12-15)22-18-8-5-11-23(18)20(16)25/h9-10,12-14H,4-8,11H2,1-3H3,(H,21,24)
• InChIKey: CBEPQADDRPDKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278560
• PubChem CID: 42649059

CALCULATED PROPERTIES

• Polarizability: 37.340504 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.056813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.214529
• LogD (pH = 7.4): 3.2150595
• Log P: 3.2150664
• Molar Refractivity: 101.2 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds