N-cyclooctyl-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 213053
• Molecular Formular: C29H32N4O3
• Molecular Mass: 484.58938
• Monoisotopic Mass: 484.2474409
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NC2CCCCCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)NC1CCCCCCC1
• InChI: InChI=1S/C29H32N4O3/c1-18-26-22(20-13-7-9-15-23(20)31-26)17-25-28(35)33(29(36)32(18)25)24-16-10-8-14-21(24)27(34)30-19-11-5-3-2-4-6-12-19/h7-10,13-16,18-19,25,31H,2-6,11-12,17H2,1H3,(H,30,34)/t18?,25-/m0/s1
• InChIKey: RVEBTWGOLBMXQW-LYIYLXCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-2-[(15S)-10-methyl-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]benzamide
• IUPAC Traditional name: N-cyclooctyl-2-[(15S)-10-methyl-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]benzamide

Database IDs

• PubChem SID: 164268963
• PubChem CID: 16404824

CALCULATED PROPERTIES

• Acid pKa: 12.923816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.82947
• LogD (pH = 7.4): 4.829469
• Log P: 4.82947
• Molar Refractivity: 137.8587 cm^3
• Polarizability: 53.94588 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds