methyl 2-[(10S,15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

• ChemBase ID: 202129
• Molecular Formular: C27H21N3O4
• Molecular Mass: 451.47334
• Monoisotopic Mass: 451.15320617
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([C@@H]2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)[C@@H](c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C27H21N3O4/c1-34-26(32)18-12-6-8-14-21(18)30-25(31)22-15-19-17-11-5-7-13-20(17)28-23(19)24(29(22)27(30)33)16-9-3-2-4-10-16/h2-14,22,24,28H,15H2,1H3/t22-,24-/m0/s1
• InChIKey: FDHYCYKOWBFTDE-UPVQGACJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(10S,15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• IUPAC Traditional name: methyl 2-[(10S,15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

Database IDs

• PubChem SID: 164258039
• PubChem CID: 7061424

CALCULATED PROPERTIES

• Acid pKa: 12.919165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.437888
• LogD (pH = 7.4): 4.437887
• Log P: 4.437888
• Molar Refractivity: 125.5567 cm^3
• Polarizability: 49.27777 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds