7-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 227907
• Molecular Formular: C18H22N4O5S
• Molecular Mass: 406.45608
• Monoisotopic Mass: 406.13109082
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C18H22N4O5S/c1-28(25,26)21-9-7-20(8-10-21)17(23)12-27-13-4-5-15-14(11-13)18(24)22-6-2-3-16(22)19-15/h4-5,11H,2-3,6-10,12H2,1H3
• InChIKey: PGWUWFFXPXWOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283817
• PubChem CID: 71755026

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -1.2666217
• LogD (pH = 7.4): -1.2463709
• Log P: -1.2461061
• Molar Refractivity: 103.2676 cm^3
• Polarizability: 39.275906 Å^3
• Polar Surface Area: 99.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.562174
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds