5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217358
• Molecular Formular: C30H24N4O3
• Molecular Mass: 488.53656
• Monoisotopic Mass: 488.18484065
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)N1CCN(CC1)c1ccccc1)ccn4)cccc3
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C30H24N4O3/c35-27(33-16-14-32(15-17-33)20-6-2-1-3-7-20)19-37-21-10-11-26-25(18-21)23-12-13-31-28-22-8-4-5-9-24(22)30(36)34(26)29(23)28/h1-13,18H,14-17,19H2
• InChIKey: FQUFEZHAJHELDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164273268
• PubChem CID: 16407414

CALCULATED PROPERTIES

• Acid pKa: 16.562805
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.799488
• LogD (pH = 7.4): 3.8059058
• Log P: 3.805988
• Molar Refractivity: 140.6743 cm^3
• Polarizability: 57.269268 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds