ethyl 4-[(15S)-10-(2-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: 212155
• Molecular Formular: C29H25N3O4
• Molecular Mass: 479.5265
• Monoisotopic Mass: 479.1845063
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H25N3O4/c1-3-36-28(34)18-12-14-19(15-13-18)31-27(33)24-16-22-21-10-6-7-11-23(21)30-25(22)26(32(24)29(31)35)20-9-5-4-8-17(20)2/h4-15,24,26,30H,3,16H2,1-2H3/t24-,26?/m0/s1
• InChIKey: SUROHRFKCZKXPF-QSAPEBAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(15S)-10-(2-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: ethyl 4-[(15S)-10-(2-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: 164268065
• PubChem CID: 16404287

CALCULATED PROPERTIES

• Acid pKa: 12.925027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3081174
• LogD (pH = 7.4): 5.3081164
• Log P: 5.308118
• Molar Refractivity: 135.3465 cm^3
• Polarizability: 52.883354 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds