N-butyl-4-[(15S)-10-(4-methylphenyl)-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: 213015
• Molecular Formular: C31H30N4O3
• Molecular Mass: 506.5949
• Monoisotopic Mass: 506.23179084
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NCCCC)cc1
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H30N4O3/c1-3-4-17-32-29(36)21-13-15-22(16-14-21)34-30(37)26-18-24-23-7-5-6-8-25(23)33-27(24)28(35(26)31(34)38)20-11-9-19(2)10-12-20/h5-16,26,28,33H,3-4,17-18H2,1-2H3,(H,32,36)/t26-,28?/m0/s1
• InChIKey: IHLQXFZTZGSHGP-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-[(15S)-10-(4-methylphenyl)-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-butyl-4-[(15S)-10-(4-methylphenyl)-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: 164268925
• PubChem CID: 16404801

CALCULATED PROPERTIES

• Acid pKa: 12.916316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.346048
• LogD (pH = 7.4): 5.346047
• Log P: 5.346048
• Molar Refractivity: 146.4213 cm^3
• Polarizability: 56.826214 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds