(9S)-11-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219822
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N1CC2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C24H24N4O4/c29-22-5-1-3-20-16-9-15(12-28(20)22)11-26(13-16)23(30)14-32-17-6-7-19-18(10-17)24(31)27-8-2-4-21(27)25-19/h1,3,5-7,10,15-16H,2,4,8-9,11-14H2
• InChIKey: IFGOVMJYCMDUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-11-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9S)-11-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275732
• PubChem CID: 45356334

CALCULATED PROPERTIES

• Acid pKa: 16.577734
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.07735045
• LogD (pH = 7.4): 0.09760128
• Log P: 0.097865954
• Molar Refractivity: 121.5802 cm^3
• Polarizability: 44.185715 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds