(3S)-3-(2-oxo-2-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}ethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 222590
• Molecular Formular: C25H30N4O6
• Molecular Mass: 482.5289
• Monoisotopic Mass: 482.2165347
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)N1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1
• Canonical SMILES: COc1c(OC)ccc(c1OC)CN1CCN(CC1)C(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C25H30N4O6/c1-33-20-9-8-16(22(34-2)23(20)35-3)15-28-10-12-29(13-11-28)21(30)14-19-25(32)26-18-7-5-4-6-17(18)24(31)27-19/h4-9,19H,10-15H2,1-3H3,(H,26,32)(H,27,31)/t19-/m0/s1
• InChIKey: FBUVVXJKIYYXDL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(2-oxo-2-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}ethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-(2-oxo-2-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}ethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• PubChem SID: 164278500
• PubChem CID: 39378274

CALCULATED PROPERTIES

• Acid pKa: 12.018228
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.75653034
• LogD (pH = 7.4): 1.2889808
• Log P: 1.3025423
• Molar Refractivity: 130.5342 cm^3
• Polarizability: 49.415447 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds