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

• ChemBase ID: 227156
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c12c(c(cc(n2)C(C)C)C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)c(nn1C)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)nn2C)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N5O/c1-14(2)18-12-17(20-15(3)25-26(4)21(20)24-18)22(28)23-13-16-8-7-11-27-10-6-5-9-19(16)27/h12,14,16,19H,5-11,13H2,1-4H3,(H,23,28)/t16-,19+/m0/s1
• InChIKey: HTQGPPZZQVUZLX-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283066
• PubChem CID: 71754288

CALCULATED PROPERTIES

• Acid pKa: 14.616318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7677985
• LogD (pH = 7.4): 0.5931351
• Log P: 2.589449
• Molar Refractivity: 123.4268 cm^3
• Polarizability: 43.376007 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