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

• ChemBase ID: 225197
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C1(=C(C(=O)C1=O)NCc1occc1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C1C(=O)C(=C1NCc1ccco1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H25N3O3/c23-18-16(17(19(18)24)21-12-14-6-4-10-25-14)20-11-13-5-3-9-22-8-2-1-7-15(13)22/h4,6,10,13,15,20-21H,1-3,5,7-9,11-12H2/t13-,15+/m0/s1
• InChIKey: ZLFZSHHBOTVGOY-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281107
• PubChem CID: 56698830

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4530983
• LogD (pH = 7.4): 0.2495438
• Log P: 1.5785767
• Molar Refractivity: 96.6454 cm^3
• Polarizability: 36.346947 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds