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

• ChemBase ID: 195913
• Molecular Formular: C29H25N3O4
• Molecular Mass: 479.5265
• Monoisotopic Mass: 479.1845063
• SMILES: N1(C(=O)N2[C@@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)CCc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2[C@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C29H25N3O4/c1-36-28(34)20-13-11-19(12-14-20)26-25-22(21-9-5-6-10-23(21)30-25)17-24-27(33)31(29(35)32(24)26)16-15-18-7-3-2-4-8-18/h2-14,24,26,30H,15-17H2,1H3/t24-,26?/m1/s1
• InChIKey: RJRCPAIETVVTHE-RMVMEJTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(15R)-12,14-dioxo-13-(2-phenylethyl)-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-[(15R)-12,14-dioxo-13-(2-phenylethyl)-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: 164251823
• PubChem CID: 16398681

CALCULATED PROPERTIES

• Acid pKa: 14.665642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.793064
• LogD (pH = 7.4): 4.793064
• Log P: 4.793064
• Molar Refractivity: 135.1467 cm^3
• Polarizability: 52.97868 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds