4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide

• ChemBase ID: 312742
• Molecular Formular: C27H31Br2ClN4O2
• Molecular Mass: 638.82164
• Monoisotopic Mass: 636.05022793
• SMILES: C1Cc2c([C@H](c3c1cc(cn3)Br)C1CCN(CC1)C(=O)CC1CCN(CC1)C(=O)N)c(cc(c2)Cl)Br
• Canonical SMILES: Clc1cc(Br)c2c(c1)CCc1c([C@@H]2C2CCN(CC2)C(=O)CC2CCN(CC2)C(=O)N)ncc(c1)Br
• InChI: InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1
• InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide
• IUPAC Traditional name: lonafarnib
• Synonyms: Lonafarnib (SCH66336)

Database IDs

• CAS Number: 193275-84-2

CALCULATED PROPERTIES

• Acid pKa: 15.745956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7365785
• LogD (pH = 7.4): 4.7390666
• Log P: 4.7390985
• Molar Refractivity: 149.3146 cm^3
• Polarizability: 57.16543 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base