N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase ID: 227282
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c12c(onc2C)nc(cc1C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-12-10-15(17-13(2)22-25-19(17)21-12)18(24)20-11-14-6-5-9-23-8-4-3-7-16(14)23/h10,14,16H,3-9,11H2,1-2H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: BZBGQWVSMLYZQQ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

Database IDs

• PubChem SID: 164283192
• PubChem CID: 71754412

CALCULATED PROPERTIES

• Acid pKa: 13.975647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0679119
• LogD (pH = 7.4): -0.69167954
• Log P: 1.2826122
• Molar Refractivity: 96.764 cm^3
• Polarizability: 37.128143 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds