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

• ChemBase ID: 225103
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C1(=C(C(=O)C1=O)NCc1ncccc1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C1C(=O)C(=C1NCc1ccccn1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26N4O2/c25-19-17(18(20(19)26)23-13-15-7-1-3-9-21-15)22-12-14-6-5-11-24-10-4-2-8-16(14)24/h1,3,7,9,14,16,22-23H,2,4-6,8,10-13H2/t14-,16+/m0/s1
• InChIKey: JGBGBTDWLACABX-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281013
• PubChem CID: 56723676

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6676316
• LogD (pH = 7.4): 0.05286382
• Log P: 1.3821295
• Molar Refractivity: 101.5754 cm^3
• Polarizability: 38.568832 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds