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

• ChemBase ID: 195896
• Molecular Formular: C27H21N3O4
• Molecular Mass: 451.47334
• Monoisotopic Mass: 451.15320617
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1
• InChI: InChI=1S/C27H21N3O4/c1-34-26(32)17-13-11-16(12-14-17)24-23-20(19-9-5-6-10-21(19)28-23)15-22-25(31)29(27(33)30(22)24)18-7-3-2-4-8-18/h2-14,22,24,28H,15H2,1H3/t22-,24?/m0/s1
• InChIKey: MKUYVFLNPYUMTG-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251806
• PubChem CID: 16398677

CALCULATED PROPERTIES

• Acid pKa: 12.9271
• 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: 49.274593 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