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

• ChemBase ID: 226809
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1n(c(=O)c2c(c1CC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cccc2)C
• Canonical SMILES: O=C(Cc1nn(C)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-24-21(27)17-9-3-2-8-16(17)18(23-24)13-20(26)22-14-15-7-6-12-25-11-5-4-10-19(15)25/h2-3,8-9,15,19H,4-7,10-14H2,1H3,(H,22,26)/t15-,19+/m0/s1
• InChIKey: AMSVRKNGGBAKKR-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282719
• PubChem CID: 71753960

CALCULATED PROPERTIES

• Acid pKa: 12.432196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5664576
• LogD (pH = 7.4): -0.24687742
• Log P: 1.8067689
• Molar Refractivity: 105.9385 cm^3
• Polarizability: 40.206005 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds