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

• ChemBase ID: 228233
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ccncc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(Cc2ccncc2)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H30N4O2/c31-25(28-16-20-6-5-15-29-14-4-3-9-24(20)29)23-18-30(17-19-10-12-27-13-11-19)26(32)22-8-2-1-7-21(22)23/h1-2,7-8,10-13,18,20,24H,3-6,9,14-17H2,(H,28,31)/t20-,24+/m0/s1
• InChIKey: CFQFQGVMWIOBBI-GBXCKJPGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284143
• PubChem CID: 71755348

CALCULATED PROPERTIES

• Acid pKa: 15.222924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0897124
• LogD (pH = 7.4): 0.31353086
• Log P: 2.401624
• Molar Refractivity: 125.4888 cm^3
• Polarizability: 48.006924 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds