2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-cyclopentylbenzamide

• ChemBase ID: 212762
• Molecular Formular: C31H27ClN4O3
• Molecular Mass: 539.02408
• Monoisotopic Mass: 538.17716842
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NC2CCCC2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC1CCCC1
• InChI: InChI=1S/C31H27ClN4O3/c32-19-9-7-8-18(16-19)28-27-23(21-12-3-5-14-24(21)34-27)17-26-30(38)36(31(39)35(26)28)25-15-6-4-13-22(25)29(37)33-20-10-1-2-11-20/h3-9,12-16,20,26,28,34H,1-2,10-11,17H2,(H,33,37)/t26-,28?/m0/s1
• InChIKey: VIYJLKBOINVKIO-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-chlorophenyl)-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]-N-cyclopentylbenzamide
• IUPAC Traditional name: 2-[(15S)-10-(3-chlorophenyl)-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]-N-cyclopentylbenzamide

Database IDs

• PubChem SID: 164268672
• PubChem CID: 16404644

CALCULATED PROPERTIES

• Acid pKa: 12.898924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.467474
• LogD (pH = 7.4): 5.467473
• Log P: 5.4674745
• Molar Refractivity: 148.7245 cm^3
• Polarizability: 58.02953 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds