N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 226833
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30N4O4/c1-29-18-9-8-16-13-24-26(22(28)20(16)21(18)30-2)14-19(27)23-12-15-6-5-11-25-10-4-3-7-17(15)25/h8-9,13,15,17H,3-7,10-12,14H2,1-2H3,(H,23,27)/t15-,17+/m0/s1
• InChIKey: BRCHZOIUDQYHQF-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide

Database IDs

• PubChem SID: 164282743
• PubChem CID: 71753983

CALCULATED PROPERTIES

• Acid pKa: 14.956339
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1411903
• LogD (pH = 7.4): -0.82160634
• Log P: 1.232036
• Molar Refractivity: 114.7866 cm^3
• Polarizability: 43.435265 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds