N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamide

• ChemBase ID: 226999
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: [nH]1c(nc2c1nccc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCc1nc2c([nH]1)nccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27N5O/c25-18(9-8-17-22-15-6-3-10-20-19(15)23-17)21-13-14-5-4-12-24-11-2-1-7-16(14)24/h3,6,10,14,16H,1-2,4-5,7-9,11-13H2,(H,21,25)(H,20,22,23)/t14-,16+/m0/s1
• InChIKey: DIUWVPAWFJFQPU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamide

Database IDs

• PubChem SID: 164282909
• PubChem CID: 71754141

CALCULATED PROPERTIES

• Acid pKa: 11.580803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1605375
• LogD (pH = 7.4): -0.8406213
• Log P: 1.2130513
• Molar Refractivity: 96.7996 cm^3
• Polarizability: 38.30787 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds