N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 227136
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COCCn1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2
• InChI: InChI=1S/C23H31N3O3/c1-29-14-13-26-16-20(18-8-2-3-9-19(18)23(26)28)22(27)24-15-17-7-6-12-25-11-5-4-10-21(17)25/h2-3,8-9,16-17,21H,4-7,10-15H2,1H3,(H,24,27)/t17-,21+/m0/s1
• InChIKey: CPOJHQCZCCZKQL-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-methoxyethyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164283046
• PubChem CID: 71754272

CALCULATED PROPERTIES

• Acid pKa: 15.418197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5340102
• LogD (pH = 7.4): -0.23862791
• Log P: 1.8478477
• Molar Refractivity: 114.0766 cm^3
• Polarizability: 43.690456 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds