N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-3-bromobenzamide

• ChemBase ID: 227694
• Molecular Formular: C24H28BrN3O2
• Molecular Mass: 470.40202
• Monoisotopic Mass: 469.13648915
• SMILES: C(=O)(Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H28BrN3O2/c25-20-7-3-5-18(15-20)24(30)27-21-11-9-17(10-12-21)23(29)26-16-19-6-4-14-28-13-2-1-8-22(19)28/h3,5,7,9-12,15,19,22H,1-2,4,6,8,13-14,16H2,(H,26,29)(H,27,30)/t19-,22+/m0/s1
• InChIKey: GHERQZYTIGQOQT-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-3-bromobenzamide
• IUPAC Traditional name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-3-bromobenzamide

Database IDs

• PubChem SID: 164283604
• PubChem CID: 71754817

CALCULATED PROPERTIES

• Acid pKa: 11.315555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.97941273
• LogD (pH = 7.4): 2.3132641
• Log P: 4.2209616
• Molar Refractivity: 125.1719 cm^3
• Polarizability: 46.957615 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds