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

• ChemBase ID: 226894
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C
• Canonical SMILES: O=C(Cc1nn(C(C)C)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H32N4O2/c1-16(2)27-23(29)19-10-4-3-9-18(19)20(25-27)14-22(28)24-15-17-8-7-13-26-12-6-5-11-21(17)26/h3-4,9-10,16-17,21H,5-8,11-15H2,1-2H3,(H,24,28)/t17-,21+/m0/s1
• InChIKey: KMEJRIQNVVDBGE-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282804
• PubChem CID: 71754041

CALCULATED PROPERTIES

• Acid pKa: 12.426079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7930746
• LogD (pH = 7.4): 0.52650553
• Log P: 2.5801518
• Molar Refractivity: 115.1059 cm^3
• Polarizability: 43.886803 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds