MolDB5R demo: compound details

MolDB5R demo: details for selected entry

[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (1042991)

CID 1199978

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 790

pubchem_cactvs_hbond_acceptor 6

pubchem_cactvs_hbond_donor 0

pubchem_cactvs_rotatable_bond 8

pubchem_cactvs_subskeys AAADceB7OAAEAAAAAAAAAAAAAAAAASJAAAA8YMEAAAAAAEgB1AAAHgIAAAAADA7BmCcwzoMABECIAqVSUAKCCAAlJwAIiAHO7sgfZjLFt7/3OSrkxhHe6Ye43xJuIAABAAAAQBBAAAIAAACAIAAAAAAAAA==

pubchem_iupac_openeye_name [5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

pubchem_iupac_cas_name [5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-[4-(2-chlorophenyl)-1-piperazinyl]methanone

pubchem_iupac_systematic_name [5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

pubchem_iupac_traditional_name [5-[[benzyl(piperonyl)amino]methyl]-2-furyl]-[4-(2-chlorophenyl)piperazino]methanone

pubchem_nist_inchi InChI=1S/C31H30ClN3O4/c32-26-8-4-5-9-27(26)34-14-16-35(17-15-34)31(36)29-13-11-25(39-29)21-33(19-23-6-2-1-3-7-23)20-24-10-12-28-30(18-24)38-22-37-28/h1-13,18H,14-17,19-22H2

pubchem_cactvs_xlogp 0

pubchem_exact_mass 543.192484

pubchem_molecular_formula C₃₁H₃₀ClN₃O₄

pubchem_molecular_weight 544.0406

pubchem_openeye_can_smiles C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6

pubchem_openeye_iso_smiles C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6

pubchem_cactvs_tpsa 58.4

pubchem_monoisotopic_weight 543.192484

pubchem_total_charge 0

pubchem_heavy_atom_count 39

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
13 20 8 13 21 8 15 22 8 17 23 8 2 15 8 2 17 8 20 26 8 21 27 8 22 23 8 24 28 8 24 30 8 25 34 8 25 35 8 26 29 8 27 29 8 28 31 8 30 33 8 31 32 8 32 33 8 34 37 8 35 38 8 37 39 8 38 39 8

CID	1199978
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	790
pubchem_cactvs_hbond_acceptor	6
pubchem_cactvs_hbond_donor	0
pubchem_cactvs_rotatable_bond	8
pubchem_cactvs_subskeys	AAADceB7OAAEAAAAAAAAAAAAAAAAASJAAAA8YMEAAAAAAEgB1AAAHgIAAAAADA7BmCcwzoMABECIAqVSUAKCCAAlJwAIiAHO7sgfZjLFt7/3OSrkxhHe6Ye43xJuIAABAAAAQBBAAAIAAACAIAAAAAAAAA==
pubchem_iupac_openeye_name	[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
pubchem_iupac_cas_name	[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-[4-(2-chlorophenyl)-1-piperazinyl]methanone
pubchem_iupac_systematic_name	[5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
pubchem_iupac_traditional_name	[5-[[benzyl(piperonyl)amino]methyl]-2-furyl]-[4-(2-chlorophenyl)piperazino]methanone
pubchem_nist_inchi	InChI=1S/C31H30ClN3O4/c32-26-8-4-5-9-27(26)34-14-16-35(17-15-34)31(36)29-13-11-25(39-29)21-33(19-23-6-2-1-3-7-23)20-24-10-12-28-30(18-24)38-22-37-28/h1-13,18H,14-17,19-22H2
pubchem_cactvs_xlogp	0
pubchem_exact_mass	543.192484
pubchem_molecular_formula	C₃₁H₃₀ClN₃O₄
pubchem_molecular_weight	544.0406
pubchem_openeye_can_smiles	C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6
pubchem_openeye_iso_smiles	C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6
pubchem_cactvs_tpsa	58.4
pubchem_monoisotopic_weight	543.192484
pubchem_total_charge	0
pubchem_heavy_atom_count	39
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	13 20 8 13 21 8 15 22 8 17 23 8 2 15 8 2 17 8 20 26 8 21 27 8 22 23 8 24 28 8 24 30 8 25 34 8 25 35 8 26 29 8 27 29 8 28 31 8 30 33 8 31 32 8 32 33 8 34 37 8 35 38 8 37 39 8 38 39 8