3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-4-(4-acetylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

• ChemBase ID: 225266
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C1(=C(C(=O)C1=O)N1CCN(C(=O)C)CC1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CC(=O)N1CCN(CC1)C1=C(C(=O)C1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N4O3/c1-14(25)22-9-11-24(12-10-22)18-17(19(26)20(18)27)21-13-15-5-4-8-23-7-3-2-6-16(15)23/h15-16,21H,2-13H2,1H3/t15-,16+/m0/s1
• InChIKey: IDODUMPUWJOSFB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-4-(4-acetylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-4-(4-acetylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

Database IDs

• PubChem SID: 164281176
• PubChem CID: 56723806

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7807565
• LogD (pH = 7.4): -1.0781142
• Log P: 0.25091884
• Molar Refractivity: 105.2579 cm^3
• Polarizability: 39.589157 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds