MolDB5R demo: compound details

MolDB5R demo: details for selected entry

[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (1042984)

CID 1199969

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 728

pubchem_cactvs_hbond_acceptor 5

pubchem_cactvs_hbond_donor 0

pubchem_cactvs_rotatable_bond 7

pubchem_cactvs_subskeys AAADceB7OAAAAAAAAAAAAAAAAAAAASJAAAA8YMEAAAAAAEix1AAAHgAAAAAADATBmAcwDoMABECIAqFSEAKCCAAkIAAIiAHOjMgfJjKEtT+nOSrkxhGeqYe435JuoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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

pubchem_iupac_cas_name [5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

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

pubchem_iupac_traditional_name [5-[[benzyl(piperonyl)amino]methyl]-2-furyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

pubchem_nist_inchi InChI=1S/C30H28N2O4/c33-30(32-15-14-24-8-4-5-9-25(24)19-32)28-13-11-26(36-28)20-31(17-22-6-2-1-3-7-22)18-23-10-12-27-29(16-23)35-21-34-27/h1-13,16H,14-15,17-21H2

pubchem_cactvs_xlogp 0

pubchem_exact_mass 480.204907

pubchem_molecular_formula C₃₀H₂₈N₂O₄

pubchem_molecular_weight 480.55432

pubchem_openeye_can_smiles C1CN(CC2=CC=CC=C21)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6

pubchem_openeye_iso_smiles C1CN(CC2=CC=CC=C21)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6

pubchem_cactvs_tpsa 55.2

pubchem_monoisotopic_weight 480.204907

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
1 18 8 1 19 8 10 11 8 10 15 8 11 16 8 15 21 8 16 22 8 18 23 8 19 24 8 20 26 8 20 27 8 21 22 8 23 24 8 25 31 8 25 32 8 26 28 8 27 30 8 28 29 8 29 30 8 31 34 8 32 35 8 34 36 8 35 36 8

CID	1199969
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	728
pubchem_cactvs_hbond_acceptor	5
pubchem_cactvs_hbond_donor	0
pubchem_cactvs_rotatable_bond	7
pubchem_cactvs_subskeys	AAADceB7OAAAAAAAAAAAAAAAAAAAASJAAAA8YMEAAAAAAEix1AAAHgAAAAAADATBmAcwDoMABECIAqFSEAKCCAAkIAAIiAHOjMgfJjKEtT+nOSrkxhGeqYe435JuoAABAAAQQABAAAIAACCAAAAAAAAAAA==
pubchem_iupac_openeye_name	[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
pubchem_iupac_cas_name	[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
pubchem_iupac_systematic_name	[5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
pubchem_iupac_traditional_name	[5-[[benzyl(piperonyl)amino]methyl]-2-furyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
pubchem_nist_inchi	InChI=1S/C30H28N2O4/c33-30(32-15-14-24-8-4-5-9-25(24)19-32)28-13-11-26(36-28)20-31(17-22-6-2-1-3-7-22)18-23-10-12-27-29(16-23)35-21-34-27/h1-13,16H,14-15,17-21H2
pubchem_cactvs_xlogp	0
pubchem_exact_mass	480.204907
pubchem_molecular_formula	C₃₀H₂₈N₂O₄
pubchem_molecular_weight	480.55432
pubchem_openeye_can_smiles	C1CN(CC2=CC=CC=C21)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6
pubchem_openeye_iso_smiles	C1CN(CC2=CC=CC=C21)C(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6
pubchem_cactvs_tpsa	55.2
pubchem_monoisotopic_weight	480.204907
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	1 18 8 1 19 8 10 11 8 10 15 8 11 16 8 15 21 8 16 22 8 18 23 8 19 24 8 20 26 8 20 27 8 21 22 8 23 24 8 25 31 8 25 32 8 26 28 8 27 30 8 28 29 8 29 30 8 31 34 8 32 35 8 34 36 8 35 36 8