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]-N-propylbenzamide

• ChemBase ID: 212686
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCC)cccc1
• Canonical SMILES: CCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H26N4O3/c1-2-16-30-27(34)20-13-7-9-15-23(20)33-28(35)24-17-21-19-12-6-8-14-22(19)31-25(21)26(32(24)29(33)36)18-10-4-3-5-11-18/h3-15,24,26,31H,2,16-17H2,1H3,(H,30,34)/t24-,26?/m0/s1
• InChIKey: KBTNVQJCNOQGPQ-QSAPEBAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-propylbenzamide
• IUPAC Traditional name: 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]-N-propylbenzamide

Database IDs

• PubChem SID: 164268596
• PubChem CID: 16404600

CALCULATED PROPERTIES

• Acid pKa: 12.893512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3880577
• LogD (pH = 7.4): 4.3880568
• Log P: 4.388058
• Molar Refractivity: 136.7791 cm^3
• Polarizability: 53.21952 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds