MolDB5R demo: compound details

MolDB5R demo: details for selected entry

[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (1042980)

CID 1199964

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 730

pubchem_cactvs_hbond_acceptor 7

pubchem_cactvs_hbond_donor 0

pubchem_cactvs_rotatable_bond 7

pubchem_cactvs_subskeys AAADceB7OAAAAAAAAAAAAAAAAAAAASJEgAA8YIAAAAAAAEgB0AAAHgAAAAAADAThmAcwDoMABECIAqFSEAKCCAAkIAAIiAHOjMgfJjKEtT+nOSrmxhGeqYe43xJuIAABAAAAQABAAAIAAACAAAAAAAAAAA==

pubchem_iupac_openeye_name [5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

pubchem_iupac_cas_name [5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

pubchem_iupac_systematic_name [5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

pubchem_iupac_traditional_name [5-[[benzyl(piperonyl)amino]methyl]-2-furyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

pubchem_nist_inchi InChI=1S/C28H30N2O6/c31-27(30-12-10-28(11-13-30)34-14-15-35-28)25-9-7-23(36-25)19-29(17-21-4-2-1-3-5-21)18-22-6-8-24-26(16-22)33-20-32-24/h1-9,16H,10-15,17-20H2

pubchem_cactvs_xlogp 0

pubchem_exact_mass 490.210387

pubchem_molecular_formula C₂₈H₃₀N₂O₆

pubchem_molecular_weight 490.5476

pubchem_openeye_can_smiles C1CN(CCC12OCCO2)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6

pubchem_openeye_iso_smiles C1CN(CCC12OCCO2)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6

pubchem_cactvs_tpsa 73.6

pubchem_monoisotopic_weight 490.210387

pubchem_total_charge 0

pubchem_heavy_atom_count 36

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
17 18 8 18 21 8 19 21 8 24 26 8 24 27 8 25 31 8 25 32 8 26 28 8 27 30 8 28 29 8 29 30 8 3 17 8 3 19 8 31 34 8 32 35 8 34 36 8 35 36 8

CID	1199964
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	730
pubchem_cactvs_hbond_acceptor	7
pubchem_cactvs_hbond_donor	0
pubchem_cactvs_rotatable_bond	7
pubchem_cactvs_subskeys	AAADceB7OAAAAAAAAAAAAAAAAAAAASJEgAA8YIAAAAAAAEgB0AAAHgAAAAAADAThmAcwDoMABECIAqFSEAKCCAAkIAAIiAHOjMgfJjKEtT+nOSrmxhGeqYe43xJuIAABAAAAQABAAAIAAACAAAAAAAAAAA==
pubchem_iupac_openeye_name	[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
pubchem_iupac_cas_name	[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
pubchem_iupac_systematic_name	[5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
pubchem_iupac_traditional_name	[5-[[benzyl(piperonyl)amino]methyl]-2-furyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
pubchem_nist_inchi	InChI=1S/C28H30N2O6/c31-27(30-12-10-28(11-13-30)34-14-15-35-28)25-9-7-23(36-25)19-29(17-21-4-2-1-3-5-21)18-22-6-8-24-26(16-22)33-20-32-24/h1-9,16H,10-15,17-20H2
pubchem_cactvs_xlogp	0
pubchem_exact_mass	490.210387
pubchem_molecular_formula	C₂₈H₃₀N₂O₆
pubchem_molecular_weight	490.5476
pubchem_openeye_can_smiles	C1CN(CCC12OCCO2)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6
pubchem_openeye_iso_smiles	C1CN(CCC12OCCO2)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6
pubchem_cactvs_tpsa	73.6
pubchem_monoisotopic_weight	490.210387
pubchem_total_charge	0
pubchem_heavy_atom_count	36
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	17 18 8 18 21 8 19 21 8 24 26 8 24 27 8 25 31 8 25 32 8 26 28 8 27 30 8 28 29 8 29 30 8 3 17 8 3 19 8 31 34 8 32 35 8 34 36 8 35 36 8