| CID | 1199979 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 793 |
| pubchem_cactvs_hbond_acceptor | 7 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 9 |
| pubchem_cactvs_subskeys | AAADcfB/OAAAAAAAAAAAAAAAAAAAASJAAAA8YMEAAAAAAEgB1AAAHgAAAAAADAzBmAcyzoMABECIAqVSUAKCCAAlIgAIiAHO7MgfZjLEtb+3OSrkxhHe6Ye43xJuIEABAAAAQABAgAIAAACAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | [5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone |
| pubchem_iupac_cas_name | [5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-[4-(4-methoxyphenyl)-1-piperazinyl]methanone |
| pubchem_iupac_systematic_name | [5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone |
| pubchem_iupac_traditional_name | [5-[[benzyl(piperonyl)amino]methyl]-2-furyl]-[4-(4-methoxyphenyl)piperazino]methanone |
| pubchem_nist_inchi | InChI=1S/C32H33N3O5/c1-37-27-10-8-26(9-11-27)34-15-17-35(18-16-34)32(36)30-14-12-28(40-30)22-33(20-24-5-3-2-4-6-24)21-25-7-13-29-31(19-25)39-23-38-29/h2-14,19H,15-18,20-23H2,1H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 539.242021 |
| pubchem_molecular_formula | C32H33N3O5 |
| pubchem_molecular_weight | 539.62152 |
| pubchem_openeye_can_smiles | COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6 |
| pubchem_openeye_iso_smiles | COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6 |
| pubchem_cactvs_tpsa | 67.6 |
| pubchem_monoisotopic_weight | 539.242021 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 40 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 0 |
| pubchem_bond_def_stereo_count | 0 |
| pubchem_bond_udef_stereo_count | 0 |
| pubchem_isotopic_atom_count | 0 |
| pubchem_component_count | 1 |
| pubchem_cactvs_tauto_count | 1 |
| pubchem_bondannotations | 1 15 8
1 17 8
13 19 8
13 20 8
15 22 8
17 23 8
19 25 8
20 26 8
22 23 8
24 29 8
24 30 8
25 28 8
26 28 8
27 34 8
27 35 8
29 31 8
30 33 8
31 32 8
32 33 8
34 37 8
35 38 8
37 39 8
38 39 8 |
