4-[(2S)-2-(methylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate

• ChemBase ID: 171617
• Molecular Formular: C29H30N4O4S
• Molecular Mass: 530.6379
• Monoisotopic Mass: 530.19877646
• SMILES: c1(C[C@@H](C(=O)N2CCN(CC2)c2ccccc2)NC)ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2
• Canonical SMILES: CN[C@H](C(=O)N1CCN(CC1)c1ccccc1)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C29H30N4O4S/c1-30-27(29(34)33-18-16-32(17-19-33)24-7-3-2-4-8-24)20-22-10-12-25(13-11-22)37-38(35,36)28-9-5-6-23-21-31-15-14-26(23)28/h2-15,21,27,30H,16-20H2,1H3/t27-/m0/s1
• InChIKey: NXMWYNHVTRXLKA-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-(methylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate
• IUPAC Traditional name: 4-[(2S)-2-(methylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate
• Synonyms: 1-[(S)-O-(5-Isoquinolinesulfonyl)-N-methyltyrosyl]-4-phenyl-piperazine

Database IDs

• PubChem SID: 164227527
• PubChem CID: 71431287

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.99479383
• LogD (pH = 7.4): 2.634339
• Log P: 3.877475
• Molar Refractivity: 147.2308 cm^3
• Polarizability: 58.808468 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid