N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 129879
• Molecular Formular: C33H41ClN6O2
• Molecular Mass: 589.17064
• Monoisotopic Mass: 588.29795226
• SMILES: N1Cc2ccccc2CC1C(=O)NC(Cc1ccc(cc1)Cl)C(=O)N1CCC(CC1)(Cn1ncnc1)C1CCCCC1
• Canonical SMILES: O=C(C1NCc2c(C1)cccc2)NC(C(=O)N1CCC(CC1)(Cn1cncn1)C1CCCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)
• InChIKey: HLCHESOMJVGDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: THIQ
• Synonyms: THIQ

Database IDs

• CAS Number: 312637-48-2
• PubChem SID: 162224165
• PubChem CID: 9938402; 22949130
• Wikipedia Title: THIQ

CALCULATED PROPERTIES

• Acid pKa: 11.83331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.571689
• LogD (pH = 7.4): 4.2232723
• Log P: 4.617077
• Molar Refractivity: 176.7473 cm^3
• Polarizability: 63.96859 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false