tert-butyl N-{1-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]piperidin-4-yl}carbamate

• ChemBase ID: 227399
• Molecular Formular: C23H30N4O5
• Molecular Mass: 442.5081
• Monoisotopic Mass: 442.22162008
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C23H30N4O5/c1-23(2,3)32-22(30)24-15-8-11-26(12-9-15)20(28)14-31-16-6-7-18-17(13-16)21(29)27-10-4-5-19(27)25-18/h6-7,13,15H,4-5,8-12,14H2,1-3H3,(H,24,30)
• InChIKey: BYNPTBDEUQQPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]piperidin-4-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]piperidin-4-yl}carbamate

Database IDs

• PubChem SID: 164283309
• PubChem CID: 71754528

CALCULATED PROPERTIES

• Acid pKa: 14.463726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8676008
• LogD (pH = 7.4): 0.88785154
• Log P: 0.8881163
• Molar Refractivity: 119.6001 cm^3
• Polarizability: 45.00493 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds