MolDB5R demo: compound details

MolDB5R demo: details for selected entry

5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(1-benzylpiperidin-4-yl)furan-2-carboxamide (1042977)

CID 1199959

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 778

pubchem_cactvs_hbond_acceptor 6

pubchem_cactvs_hbond_donor 1

pubchem_cactvs_rotatable_bond 10

pubchem_cactvs_subskeys AAADcfB/OAAAAAAAAAAAAAAAAAAAASJAAAA8YMEAAAAAAEgB1AAAHgAQAAAADCzBmAcwDoPABECIAqFSEAKCCAAkIAAIiIHOjMgfJjKE9T+nOSrk1hGeqYe43xJuIAABAAAAQABAAAIAAACAAAAAAAAAAA==

pubchem_iupac_openeye_name 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(1-benzyl-4-piperidyl)furan-2-carboxamide

pubchem_iupac_cas_name 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(1-benzyl-4-piperidinyl)-2-furancarboxamide

pubchem_iupac_systematic_name 5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]-N-[1-(phenylmethyl)piperidin-4-yl]furan-2-carboxamide

pubchem_iupac_traditional_name N-(1-benzyl-4-piperidyl)-5-[[benzyl(piperonyl)amino]methyl]-2-furamide

pubchem_nist_inchi InChI=1S/C33H35N3O4/c37-33(34-28-15-17-35(18-16-28)20-25-7-3-1-4-8-25)31-14-12-29(40-31)23-36(21-26-9-5-2-6-10-26)22-27-11-13-30-32(19-27)39-24-38-30/h1-14,19,28H,15-18,20-24H2,(H,34,37)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 537.262757

pubchem_molecular_formula C₃₃H₃₅N₃O₄

pubchem_molecular_weight 537.6487

pubchem_openeye_can_smiles C1CN(CCC1NC(=O)C2=CC=C(O2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5)CC6=CC=CC=C6

pubchem_openeye_iso_smiles C1CN(CCC1NC(=O)C2=CC=C(O2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5)CC6=CC=CC=C6

pubchem_cactvs_tpsa 67.2

pubchem_monoisotopic_weight 537.262757

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 2

pubchem_bondannotations
1 16 8 1 20 8 14 17 8 14 18 8 16 21 8 17 23 8 18 24 8 20 25 8 21 25 8 23 27 8 24 27 8 28 30 8 28 31 8 29 35 8 29 36 8 30 32 8 31 34 8 32 33 8 33 34 8 35 38 8 36 39 8 38 40 8 39 40 8

CID	1199959
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	778
pubchem_cactvs_hbond_acceptor	6
pubchem_cactvs_hbond_donor	1
pubchem_cactvs_rotatable_bond	10
pubchem_cactvs_subskeys	AAADcfB/OAAAAAAAAAAAAAAAAAAAASJAAAA8YMEAAAAAAEgB1AAAHgAQAAAADCzBmAcwDoPABECIAqFSEAKCCAAkIAAIiIHOjMgfJjKE9T+nOSrk1hGeqYe43xJuIAABAAAAQABAAAIAAACAAAAAAAAAAA==
pubchem_iupac_openeye_name	5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(1-benzyl-4-piperidyl)furan-2-carboxamide
pubchem_iupac_cas_name	5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(1-benzyl-4-piperidinyl)-2-furancarboxamide
pubchem_iupac_systematic_name	5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]-N-[1-(phenylmethyl)piperidin-4-yl]furan-2-carboxamide
pubchem_iupac_traditional_name	N-(1-benzyl-4-piperidyl)-5-[[benzyl(piperonyl)amino]methyl]-2-furamide
pubchem_nist_inchi	InChI=1S/C33H35N3O4/c37-33(34-28-15-17-35(18-16-28)20-25-7-3-1-4-8-25)31-14-12-29(40-31)23-36(21-26-9-5-2-6-10-26)22-27-11-13-30-32(19-27)39-24-38-30/h1-14,19,28H,15-18,20-24H2,(H,34,37)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	537.262757
pubchem_molecular_formula	C₃₃H₃₅N₃O₄
pubchem_molecular_weight	537.6487
pubchem_openeye_can_smiles	C1CN(CCC1NC(=O)C2=CC=C(O2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5)CC6=CC=CC=C6
pubchem_openeye_iso_smiles	C1CN(CCC1NC(=O)C2=CC=C(O2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5)CC6=CC=CC=C6
pubchem_cactvs_tpsa	67.2
pubchem_monoisotopic_weight	537.262757
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	2
pubchem_bondannotations	1 16 8 1 20 8 14 17 8 14 18 8 16 21 8 17 23 8 18 24 8 20 25 8 21 25 8 23 27 8 24 27 8 28 30 8 28 31 8 29 35 8 29 36 8 30 32 8 31 34 8 32 33 8 33 34 8 35 38 8 36 39 8 38 40 8 39 40 8