| CID | 1199997 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 805 |
| pubchem_cactvs_hbond_acceptor | 6 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 11 |
| pubchem_cactvs_subskeys | AAADcfB/MQAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAAAB1AAAHwAAAAAADATBmA4yBoMABECIAqFSEAKCCAAkIAAIiAHODMgOZjKEtT+XOSjkxhGYqYeY3wJuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | (4-cinnamylpiperazin-1-yl)-[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]methanone |
| pubchem_iupac_cas_name | (4-cinnamyl-1-piperazinyl)-[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]methanone |
| pubchem_iupac_systematic_name | [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone |
| pubchem_iupac_traditional_name | (4-cinnamylpiperazino)-[5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-2-furyl]methanone |
| pubchem_nist_inchi | InChI=1S/C34H36FN3O3/c1-40-31-14-12-28(13-15-31)24-37(25-29-9-5-11-30(35)23-29)26-32-16-17-33(41-32)34(39)38-21-19-36(20-22-38)18-6-10-27-7-3-2-4-8-27/h2-17,23H,18-22,24-26H2,1H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 553.27407 |
| pubchem_molecular_formula | C34H36FN3O3 |
| pubchem_molecular_weight | 553.666343 |
| pubchem_openeye_can_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)N4CCN(CC4)CC=CC5=CC=CC=C5 |
| pubchem_openeye_iso_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)N4CCN(CC4)CC=CC5=CC=CC=C5 |
| pubchem_cactvs_tpsa | 49.2 |
| pubchem_monoisotopic_weight | 553.27407 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 41 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 0 |
| pubchem_bond_def_stereo_count | 0 |
| pubchem_bond_udef_stereo_count | 1 |
| pubchem_isotopic_atom_count | 0 |
| pubchem_component_count | 1 |
| pubchem_cactvs_tauto_count | 1 |
| pubchem_bondannotations | 14 18 8
15 22 1
17 21 8
18 21 8
2 14 8
2 17 8
23 26 8
23 27 8
24 28 8
24 29 8
25 32 8
25 33 8
26 30 8
27 31 8
28 35 8
29 36 8
30 34 8
31 34 8
32 38 8
33 39 8
35 37 8
36 37 8
38 40 8
39 40 8 |
