N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamido]benzamide

• ChemBase ID: 227851
• Molecular Formular: C23H28ClN5O3
• Molecular Mass: 457.95312
• Monoisotopic Mass: 457.18806746
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(Cn1nc(Cl)ccc1=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H28ClN5O3/c24-20-10-11-22(31)29(27-20)15-21(30)26-18-8-6-16(7-9-18)23(32)25-14-17-4-3-13-28-12-2-1-5-19(17)28/h6-11,17,19H,1-5,12-15H2,(H,25,32)(H,26,30)/t17-,19+/m0/s1
• InChIKey: LOPISFWNHXCHMX-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamido]benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(3-chloro-6-oxopyridazin-1-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164283761
• PubChem CID: 71754970

CALCULATED PROPERTIES

• Acid pKa: 11.669461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5796062
• LogD (pH = 7.4): -0.24591297
• Log P: 1.7883476
• Molar Refractivity: 125.961 cm^3
• Polarizability: 46.750282 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds