N-(6-methylheptan-2-yl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220039
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NC(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)6-4-7-15(3)22-20(25)13-27-16-9-10-18-17(12-16)21(26)24-11-5-8-19(24)23-18/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,22,25)
• InChIKey: ASILXCFGSFCDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylheptan-2-yl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-(6-methylheptan-2-yl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275949
• PubChem CID: 17571897

CALCULATED PROPERTIES

• Polarizability: 40.082607 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.68556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8572783
• LogD (pH = 7.4): 2.8775308
• Log P: 2.8777955
• Molar Refractivity: 106.4916 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds