N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetamide

• ChemBase ID: 227565
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CC(C)C
• Canonical SMILES: CC(Cn1nc(CC(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H34N4O2/c1-17(2)16-28-24(30)20-10-4-3-9-19(20)21(26-28)14-23(29)25-15-18-8-7-13-27-12-6-5-11-22(18)27/h3-4,9-10,17-18,22H,5-8,11-16H2,1-2H3,(H,25,29)/t18-,22+/m0/s1
• InChIKey: MUHVFQMKVBWERM-PGRDOPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide

Database IDs

• PubChem SID: 164283475
• PubChem CID: 71754692

CALCULATED PROPERTIES

• Acid pKa: 12.428747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3221544
• LogD (pH = 7.4): 0.99742573
• Log P: 3.0510721
• Molar Refractivity: 119.6827 cm^3
• Polarizability: 45.72798 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds