7-(2-{4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl}-2-oxoethoxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 220630
• Molecular Formular: C25H33N5O4
• Molecular Mass: 467.56062
• Monoisotopic Mass: 467.25325456
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCCCC1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C25H33N5O4/c31-23(28-9-3-1-2-4-10-28)17-27-12-14-29(15-13-27)24(32)18-34-19-7-8-21-20(16-19)25(33)30-11-5-6-22(30)26-21/h7-8,16H,1-6,9-15,17-18H2
• InChIKey: RDHFBGWNHMEKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-{4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl}-2-oxoethoxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-(2-{4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl}-2-oxoethoxy)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164276540
• PubChem CID: 42506634

CALCULATED PROPERTIES

• Acid pKa: 16.563059
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.03967242
• LogD (pH = 7.4): 0.4372865
• Log P: 0.4452883
• Molar Refractivity: 129.8386 cm^3
• Polarizability: 48.760612 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds