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

• ChemBase ID: 226789
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)c(nn1C)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)nn2C)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H31N5O/c1-17-23-20(15-21(18-9-4-3-5-10-18)27-24(23)29(2)28-17)25(31)26-16-19-11-8-14-30-13-7-6-12-22(19)30/h3-5,9-10,15,19,22H,6-8,11-14,16H2,1-2H3,(H,26,31)/t19-,22+/m0/s1
• InChIKey: FKPCXJVUIYQVBY-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282699
• PubChem CID: 71753941

CALCULATED PROPERTIES

• Acid pKa: 14.846656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10826194
• LogD (pH = 7.4): 1.2558404
• Log P: 3.2476325
• Molar Refractivity: 134.3981 cm^3
• Polarizability: 48.913685 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds