N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-bromo-1H-pyrazol-1-yl)acetamido]benzamide

• ChemBase ID: 227424
• Molecular Formular: C22H28BrN5O2
• Molecular Mass: 474.39402
• Monoisotopic Mass: 473.14263716
• SMILES: n1(ncc(c1)Br)CC(=O)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(Cn1ncc(c1)Br)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H28BrN5O2/c23-18-13-25-28(14-18)15-21(29)26-19-8-6-16(7-9-19)22(30)24-12-17-4-3-11-27-10-2-1-5-20(17)27/h6-9,13-14,17,20H,1-5,10-12,15H2,(H,24,30)(H,26,29)/t17-,20+/m0/s1
• InChIKey: KPGPFUXIEMQPRN-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-bromo-1H-pyrazol-1-yl)acetamido]benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-bromopyrazol-1-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164283334
• PubChem CID: 71754552

CALCULATED PROPERTIES

• Log P: 2.595557
• Molar Refractivity: 132.9037 cm^3
• Polarizability: 45.715866 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.775409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7724026
• LogD (pH = 7.4): 0.56136614

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds