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

• ChemBase ID: 222043
• Molecular Formular: C26H32N4O6
• Molecular Mass: 496.55548
• Monoisotopic Mass: 496.23218476
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)N1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1
• Canonical SMILES: COc1c(OC)ccc(c1OC)CN1CCN(CC1)C(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C26H32N4O6/c1-34-21-10-8-17(23(35-2)24(21)36-3)16-29-12-14-30(15-13-29)22(31)11-9-20-26(33)27-19-7-5-4-6-18(19)25(32)28-20/h4-8,10,20H,9,11-16H2,1-3H3,(H,27,33)(H,28,32)/t20-/m0/s1
• InChIKey: CMUAWCUZFRTBSL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277953
• PubChem CID: 39377585

CALCULATED PROPERTIES

• Acid pKa: 12.03218
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0451908
• LogD (pH = 7.4): 1.5776423
• Log P: 1.5912036
• Molar Refractivity: 135.2892 cm^3
• Polarizability: 51.249363 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds