4-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperazine-1-carbaldehyde

• ChemBase ID: 225154
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: C1(=C(C(=O)C1=O)N1CCN(C=O)CC1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=CN1CCN(CC1)C1=C(C(=O)C1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H28N4O3/c24-13-21-8-10-23(11-9-21)17-16(18(25)19(17)26)20-12-14-4-3-7-22-6-2-1-5-15(14)22/h13-15,20H,1-12H2/t14-,15+/m0/s1
• InChIKey: ZJZHSBOUQQQGLJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperazine-1-carbaldehyde

Database IDs

• PubChem SID: 164281064
• PubChem CID: 56723716

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8294554
• LogD (pH = 7.4): -1.1268128
• Log P: 0.20222013
• Molar Refractivity: 100.7674 cm^3
• Polarizability: 37.754013 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds