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

• ChemBase ID: 199696
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H23N3O4/c1-16-11-13-17(14-12-16)25-24-20(18-7-3-5-9-21(18)29-24)15-23-26(32)31(28(34)30(23)25)22-10-6-4-8-19(22)27(33)35-2/h3-14,23,25,29H,15H2,1-2H3/t23-,25?/m0/s1
• InChIKey: KCUVPYLWAFFLKJ-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-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-[(15S)-10-(4-methylphenyl)-12,14-dioxo-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: 164255606
• PubChem CID: 16399458

CALCULATED PROPERTIES

• Acid pKa: 12.919165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9513097
• LogD (pH = 7.4): 4.9513083
• Log P: 4.9513097
• Molar Refractivity: 130.5979 cm^3
• Polarizability: 51.04259 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