4-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

• ChemBase ID: 211346
• Molecular Formular: C29H25N3O4
• Molecular Mass: 479.5265
• Monoisotopic Mass: 479.1845063
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C29H25N3O4/c1-16(2)17-7-9-18(10-8-17)26-25-22(21-5-3-4-6-23(21)30-25)15-24-27(33)31(29(36)32(24)26)20-13-11-19(12-14-20)28(34)35/h3-14,16,24,26,30H,15H2,1-2H3,(H,34,35)/t24-,26?/m0/s1
• InChIKey: USWCTGIYKDAKAX-QSAPEBAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• IUPAC Traditional name: 4-[(15S)-10-(4-isopropylphenyl)-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]benzoic acid

Database IDs

• PubChem SID: 164267256
• PubChem CID: 16403814

CALCULATED PROPERTIES

• Acid pKa: 4.0010037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8284853
• LogD (pH = 7.4): 2.178508
• Log P: 5.337003
• Molar Refractivity: 134.9784 cm^3
• Polarizability: 52.625362 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds