N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamide

• ChemBase ID: 227046
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: n1(nc2c(cc1=O)CCCCC2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1nc2CCCCCc2cc1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32N4O2/c26-20(22-14-17-8-6-12-24-11-5-4-10-19(17)24)15-25-21(27)13-16-7-2-1-3-9-18(16)23-25/h13,17,19H,1-12,14-15H2,(H,22,26)/t17-,19+/m0/s1
• InChIKey: YYKQHSHWOBSLSD-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3-oxo-5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamide

Database IDs

• PubChem SID: 164282956
• PubChem CID: 71754186

CALCULATED PROPERTIES

• Acid pKa: 15.402834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5911367
• LogD (pH = 7.4): -0.27155265
• Log P: 1.7820898
• Molar Refractivity: 106.5039 cm^3
• Polarizability: 40.9248 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