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

• ChemBase ID: 227883
• Molecular Formular: C26H33N3O4
• Molecular Mass: 451.55792
• Monoisotopic Mass: 451.24710655
• SMILES: N12[C@@H]([C@H](CNC(=O)c3ccc(NC(=O)COc4c(OC)cccc4)cc3)CCC1)CCCC2
• Canonical SMILES: COc1ccccc1OCC(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H33N3O4/c1-32-23-9-2-3-10-24(23)33-18-25(30)28-21-13-11-19(12-14-21)26(31)27-17-20-7-6-16-29-15-5-4-8-22(20)29/h2-3,9-14,20,22H,4-8,15-18H2,1H3,(H,27,31)(H,28,30)/t20-,22+/m0/s1
• InChIKey: WZIFTIGJKPSISE-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283793
• PubChem CID: 71755001

CALCULATED PROPERTIES

• Acid pKa: 12.328394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2843023
• LogD (pH = 7.4): 1.0495389
• Log P: 3.0836017
• Molar Refractivity: 129.3039 cm^3
• Polarizability: 49.31539 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds