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

• ChemBase ID: 223043
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCCC(C)C)cc3
• Canonical SMILES: CC(CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1)C
• InChI: InChI=1S/C17H21N3O2/c1-11(2)7-8-18-16(21)12-5-6-13-14(10-12)19-15-4-3-9-20(15)17(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,21)
• InChIKey: TXNBTGHMCGVSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278953
• PubChem CID: 26643321

CALCULATED PROPERTIES

• Acid pKa: 13.951105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9088159
• LogD (pH = 7.4): 1.909347
• Log P: 1.909354
• Molar Refractivity: 87.5792 cm^3
• Polarizability: 31.824268 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds