3,4,5-trimethoxy-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide

• ChemBase ID: 217602
• Molecular Formular: C29H35N5O5
• Molecular Mass: 533.6187
• Monoisotopic Mass: 533.26381925
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc(c(c(c1)OC)OC)OC)Cc1ccccc1)CC3
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C29H35N5O5/c1-37-23-16-20(17-24(38-2)25(23)39-3)27(35)33-22(15-19-7-5-4-6-8-19)28(36)34-13-10-29(11-14-34)26-21(9-12-32-29)30-18-31-26/h4-8,16-18,22,32H,9-15H2,1-3H3,(H,30,31)(H,33,35)/t22-/m0/s1
• InChIKey: CNPITRYIWYMFMA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide

Database IDs

• PubChem SID: 164273512
• PubChem CID: 16407601

CALCULATED PROPERTIES

• Acid pKa: 12.944854
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2091521
• LogD (pH = 7.4): 0.34856573
• Log P: 1.2086003
• Molar Refractivity: 146.7747 cm^3
• Polarizability: 56.35403 Å^3
• Polar Surface Area: 117.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds