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]-N-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase ID: 215230
• Molecular Formular: C33H34N4O4
• Molecular Mass: 550.64746
• Monoisotopic Mass: 550.25800559
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NCCCOC(C)C)cc1
• Canonical SMILES: CC(OCCCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C33H34N4O4/c1-20(2)41-18-6-17-34-31(38)23-13-15-24(16-14-23)36-32(39)28-19-26-25-7-4-5-8-27(25)35-29(26)30(37(28)33(36)40)22-11-9-21(3)10-12-22/h4-5,7-16,20,28,30,35H,6,17-19H2,1-3H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: QRXZIMIQPFPNLL-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-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: 164271140
• PubChem CID: 16405849

CALCULATED PROPERTIES

• Acid pKa: 12.916291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.808516
• LogD (pH = 7.4): 4.808515
• Log P: 4.8085165
• Molar Refractivity: 157.624 cm^3
• Polarizability: 61.195732 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