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

• ChemBase ID: 215529
• Molecular Formular: C36H32N4O4
• Molecular Mass: 584.66368
• Monoisotopic Mass: 584.24235552
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(cc2)OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C36H32N4O4/c1-2-3-21-44-25-19-17-24(18-20-25)37-34(41)27-14-8-10-16-30(27)40-35(42)31-22-28-26-13-7-9-15-29(26)38-32(28)33(39(31)36(40)43)23-11-5-4-6-12-23/h4-20,31,33,38H,2-3,21-22H2,1H3,(H,37,41)/t31-,33?/m0/s1
• InChIKey: VQLTWTLBXLZERJ-MOJIJOCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butoxyphenyl)-2-[(15S)-12,14-dioxo-10-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]benzamide
• IUPAC Traditional name: N-(4-butoxyphenyl)-2-[(15S)-12,14-dioxo-10-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]benzamide

Database IDs

• PubChem SID: 164271439
• PubChem CID: 16406107

CALCULATED PROPERTIES

• Acid pKa: 11.397919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.6925235
• LogD (pH = 7.4): 6.6924825
• Log P: 6.692524
• Molar Refractivity: 169.4017 cm^3
• Polarizability: 65.520584 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds