ethyl 4-[(15S)-10-(4-methoxyphenyl)-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: 212939
• Molecular Formular: C29H25N3O5
• Molecular Mass: 495.5259
• Monoisotopic Mass: 495.17942092
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H25N3O5/c1-3-37-28(34)18-8-12-19(13-9-18)31-27(33)24-16-22-21-6-4-5-7-23(21)30-25(22)26(32(24)29(31)35)17-10-14-20(36-2)15-11-17/h4-15,24,26,30H,3,16H2,1-2H3/t24-,26?/m0/s1
• InChIKey: OWALLAKTVKLGOU-QSAPEBAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(15S)-10-(4-methoxyphenyl)-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: ethyl 4-[(15S)-10-(4-methoxyphenyl)-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: 164268849
• PubChem CID: 16404761

CALCULATED PROPERTIES

• Acid pKa: 12.925078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.637025
• LogD (pH = 7.4): 4.6370234
• Log P: 4.637025
• Molar Refractivity: 136.7685 cm^3
• Polarizability: 53.632828 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds