44413562 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 7 7 7 7 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 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 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 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 28 29 29 30 30 32 32 33 33 33 34 35 37 37 38 39 40 40 41 41 42 42 43 43 44 9 12 13 14 15 19 23 24 27 20 30 75 28 35 31 35 8 36 84 38 85 10 11 45 14 46 47 15 48 49 16 50 51 17 52 53 54 55 56 57 18 58 59 18 60 61 62 63 25 26 21 22 64 23 65 66 24 67 68 69 70 71 72 28 73 29 74 32 76 77 31 31 78 34 37 40 41 34 36 38 79 36 39 80 39 81 42 82 43 83 44 86 44 87 88 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 35 5 6 36 33 7 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 11.6303 12.249 5.4641 8.0622 11.3335 12.8634 12.1901 11.6065 11.8366 11.0923 12.7871 12.3746 10.6798 11.2985 12.9933 12.1684 10.4736 11.2179 12.4552 7.1962 7.1962 6.3301 6.3301 5.4641 11.7109 13.4057 4.5981 11.9171 13.612 8.9282 12.8677 3.732 10.6603 9.7942 11.9171 11.6065 8.9282 10.6603 9.7942 3.732 2.866 2.866 2 2 11.2472 10.7646 10.517 13.4067 12.8744 12.7023 12.9499 10.0602 10.5925 10.6788 11.2111 13.3209 13.5686 12.7881 12.2558 10.146 9.8984 11.5099 10.73 7.7331 7.4082 7.8067 6.7287 5.9316 5.9316 6.7287 5.252 4.8535 11.1216 13.8672 8.0622 4.1996 4.9966 14.2013 9.7942 8.3913 9.7942 4.269 2.866 12.8101 11.7991 2.866 1.4631 1.4631 4.1811 1.2456 -5.244 -3.744 -2.184 -2.684 -4.744 -5.5488 3.2026 2.5347 2.8919 4.8489 4.4917 1.5562 1.9134 5.8274 5.4702 6.1381 0.267 -4.244 -5.244 -3.744 -5.744 -4.244 -0.4008 -0.0436 -5.744 -1.3793 -1.0221 -4.244 -1.69 -5.244 -4.244 -3.744 -2.9888 -3.9393 -5.244 -5.244 -5.744 -4.244 -5.744 -3.744 -5.244 -4.244 3.3952 3.0611 2.3035 2.9125 3.5057 4.3226 5.0802 4.4712 3.8779 1.5356 0.9424 1.387 2.1446 5.848 6.4412 5.9966 5.239 6.685 6.5206 -4.554 -5.8266 -5.1364 -3.2691 -3.2691 -6.219 -6.219 -3.6614 -4.3517 -0.2082 0.3704 -3.124 -6.219 -6.219 -1.2147 -3.124 -5.554 -6.364 -3.934 -6.364 -4.744 -6.1381 -3.124 -5.554 -3.934 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 25 26 28 29 30 30 32 32 33 33 37 38 40 41 42 43 25 26 28 29 31 31 34 37 40 41 34 38 39 39 42 43 44 44 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07FC0000000000000000000000000000001620000003C78B1020000000058014000001C00180000000C28C1180431C083E20000A0032462440082040021020218A880386498082022C0D191842008609000C8C8071080000E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-N-(1-benzyl-4-piperidyl)-3-[5-[4-(1-piperidyl)-1-piperidyl]benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-N-[1-(phenylmethyl)-4-piperidinyl]-3-[5-[4-(1-piperidinyl)-1-piperidinyl]-2-benzimidazolylidene]-1,2-dihydroindazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>E</I>)-<I>N</I>-(1-benzylpiperidin-4-yl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-N-(1-benzylpiperidin-4-yl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-N-[1-(phenylmethyl)piperidin-4-yl]-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-benzyl-4-piperidyl)-[(3E)-3-[5-(4-piperidinopiperidino)benzimidazol-2-ylidene]indazolin-5-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H44N8/c1-3-7-26(8-4-1)25-42-19-13-27(14-20-42)37-28-9-11-32-31(23-28)35(41-40-32)36-38-33-12-10-30(24-34(33)39-36)44-21-15-29(16-22-44)43-17-5-2-6-18-43/h1,3-4,7-12,23-24,27,29,37,40-41H,2,5-6,13-22,25H2/b36-35+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NPVHDRKRPVGIBX-ULDVOPSXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.36889344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H44N8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2CCN(CC2)C3=CC4=NC(=C5C6=C(C=CC(=C6)NC7CCN(CC7)CC8=CC=CC=C8)NN5)N=C4C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2CCN(CC2)C3=CC4=N/C(=C/5\C6=C(C=CC(=C6)NC7CCN(CC7)CC8=CC=CC=C8)NN5)/N=C4C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.36889344 44 0 0 0 1 1 0 0 1 -1