ethyl 4-[(15S)-10-(3-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: 212316
• Molecular Formular: C29H25N3O5
• Molecular Mass: 495.5259
• Monoisotopic Mass: 495.17942092
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H25N3O5/c1-3-37-28(34)17-11-13-19(14-12-17)31-27(33)24-16-22-21-9-4-5-10-23(21)30-25(22)26(32(24)29(31)35)18-7-6-8-20(15-18)36-2/h4-15,24,26,30H,3,16H2,1-2H3/t24-,26?/m0/s1
• InChIKey: WUYHAFNQCHHHAP-QSAPEBAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(15S)-10-(3-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-(3-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: 164268226
• PubChem CID: 16404387

CALCULATED PROPERTIES

• Acid pKa: 12.925071
• 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: 53.632866 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