methyl 4-[(8S)-6-cyclopropyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase ID: 206917
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CC1)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CC1
• InChI: InChI=1S/C25H23N3O4/c1-32-25(31)15-8-6-14(7-9-15)23-22-18(17-4-2-3-5-19(17)26-22)12-20-24(30)27(16-10-11-16)13-21(29)28(20)23/h2-9,16,20,23,26H,10-13H2,1H3/t20-,23?/m0/s1
• InChIKey: FMGUJKLXQXGZDI-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-cyclopropyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[(8S)-6-cyclopropyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

Database IDs

• PubChem SID: 164262827
• PubChem CID: 16401723

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4851484
• LogD (pH = 7.4): 2.4851484
• Log P: 2.4851484
• Molar Refractivity: 117.5512 cm^3
• Polarizability: 46.33571 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds