69934065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 22 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32 32 32 12 32 6 10 34 14 16 17 31 47 21 31 7 8 33 9 12 11 14 19 20 15 18 13 35 22 16 24 36 17 37 25 21 23 38 26 39 27 40 23 41 42 43 44 28 45 29 46 30 48 30 49 29 50 51 52 53 54 55 56 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 6 2 7 8 33 3 1 7 6 9 12 22 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8.1301 6.3981 4.666 4.4568 3.063 6.3981 7.2641 5.5321 8.1301 5.5321 4.666 7.2641 3.8 5.5321 5.5321 3.8 4.666 4.666 8.1301 8.9962 3.8 6.3981 3.8 2.9061 2.9061 8.9962 9.8622 2 2 9.8622 3.4681 8.1301 6.935 6.935 4.666 6.069 6.069 4.666 7.5932 8.9962 6.0881 5.8612 6.7081 3.2631 2.9132 2.9132 4.8709 8.9962 10.3991 1.4643 1.4643 10.3991 3.1581 7.5101 8.1301 8.7501 -2.7166 0.2834 -2.7166 3.2552 2.4504 -0.7166 -1.2166 -1.2166 -0.7166 0.7834 -0.7166 -2.2166 -1.2166 -2.2166 1.7834 -2.2166 2.2834 0.2834 0.2834 -1.2166 1.7834 -2.7166 0.7834 -0.682 -2.7513 0.7834 -0.7166 -1.1958 -2.2375 0.2834 3.3582 -3.7166 -0.4066 0.5934 -0.0966 -2.5266 2.0934 -0.3366 0.5934 -1.8366 -2.1797 -3.0266 -3.2536 0.4734 -0.062 -3.3713 3.7166 1.4034 -1.0266 -0.8838 -2.5495 0.5934 3.8952 -3.7166 -4.3366 -3.7166 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 8 8 9 9 10 10 11 13 13 15 16 17 18 19 20 21 24 25 26 27 28 14 16 17 31 21 31 7 11 14 19 20 15 18 13 16 24 17 25 21 23 26 27 23 28 29 30 30 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 646 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C60C1000000000058B1FE00001E00100000000C2CC19E063FD0F6C99400A0033467640082882DB132A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E00008000040200200001000008040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-3-methoxy-2-phenyl-1-(3-quinolyl)but-2-enyl]-3H-benzimidazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-3-methoxy-2-phenyl-1-(3-quinolinyl)but-2-enyl]-3H-benzimidazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>E</I>)-3-methoxy-2-phenyl-1-quinolin-3-ylbut-2-enyl]-3<I>H</I>-benzimidazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-3-methoxy-2-phenyl-1-quinolin-3-ylbut-2-enyl]-3H-benzimidazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-3-methoxy-2-phenyl-1-quinolin-3-yl-but-2-enyl]-3H-benzimidazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3H-benzimidazol-5-yl-[(E)-3-methoxy-2-phenyl-1-(3-quinolyl)but-2-enyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H24N4O/c1-18(32-2)26(19-8-4-3-5-9-19)27(21-14-20-10-6-7-11-23(20)28-16-21)31-22-12-13-24-25(15-22)30-17-29-24/h3-17,27,31H,1-2H3,(H,29,30)/b26-18+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WABYXQUEMULOMS-NLRVBDNBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.19501140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H24N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C(C1=CC=CC=C1)C(C2=CC3=CC=CC=C3N=C2)NC4=CC5=C(C=C4)N=CN5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=C(/C1=CC=CC=C1)\C(C2=CC3=CC=CC=C3N=C2)NC4=CC5=C(C=C4)N=CN5)/OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.19501140 32 1 0 1 1 1 0 0 1 -1