ethyl 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]benzoate

• ChemBase ID: 211148
• Molecular Formular: C31H29N3O4
• Molecular Mass: 507.57966
• Monoisotopic Mass: 507.21580642
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H29N3O4/c1-4-38-30(36)21-13-15-22(16-14-21)33-29(35)26-17-24-23-7-5-6-8-25(23)32-27(24)28(34(26)31(33)37)20-11-9-19(10-12-20)18(2)3/h5-16,18,26,28,32H,4,17H2,1-3H3/t26-,28?/m0/s1
• InChIKey: RPGDXHGXTGUETC-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 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]benzoate
• IUPAC Traditional name: ethyl 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]benzoate

Database IDs

• PubChem SID: 164267058
• PubChem CID: 16403686

CALCULATED PROPERTIES

• Acid pKa: 12.925078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0397053
• LogD (pH = 7.4): 6.0397043
• Log P: 6.0397053
• Molar Refractivity: 144.4961 cm^3
• Polarizability: 56.567867 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds