16755649 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 17 17 8 8 8 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 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 2 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 27 27 28 28 29 29 30 30 31 31 33 33 34 34 37 37 37 38 38 38 39 39 39 40 40 40 32 35 16 25 37 26 36 40 11 13 16 12 13 16 18 19 22 26 54 12 14 41 15 42 17 20 21 23 24 25 27 22 43 44 26 45 46 28 47 29 48 49 50 30 51 31 52 33 34 53 32 55 32 56 35 57 35 58 36 59 36 60 38 39 61 62 63 64 65 66 67 68 69 70 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 7 14 12 41 2 1 12 8 11 15 42 1 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 8.3152 2.613 7.4321 3.732 10.5187 5.4641 6.2731 4.6551 8.2023 10.1586 5.9641 4.9641 5.4641 6.5519 4.3763 7.2242 5.4641 8.5113 8.8714 6.1452 7.5464 9.4895 3.3818 4.783 4.5981 9.8496 6.3301 6.7329 8.1342 2.794 4.1953 7.7275 4.5981 6.3301 3.2008 5.4641 2.866 2 2.866 6.3301 6.5765 5.2456 8.4897 7.8974 8.3457 9.1037 5.5286 7.7986 10.0153 9.2572 3.1296 5.3997 6.8671 10.7651 6.4808 8.7508 2.1774 4.4474 4.0611 6.8671 2.866 2.31 1.4631 1.69 2.246 2.866 3.486 6.0201 6.8671 6.6401 4.6374 4.6374 -0.8368 -1.1374 -0.9292 -4.1374 0.4503 0.4503 0.3492 0.765 1.4014 1.4014 -0.1375 2.2104 2.2104 0.1413 -1.1374 1.3003 -0.3939 3.1239 2.1059 1.5082 2.1059 3.1239 -1.6374 -0.186 -1.6374 3.933 2.9149 2.9149 3.933 3.8284 -2.6374 -2.6374 3.8284 -3.1374 -1.6374 -1.1374 -2.6374 -4.6374 1.3044 1.9538 1.9199 1.3866 -0.7225 -0.9688 3.1888 1.5395 1.8367 2.083 1.5395 3.1888 -1.3274 0.894 4.4994 2.8501 2.8501 4.4994 -2.9474 -2.9474 -1.0174 -0.6005 -0.8275 -1.6744 -2.6374 -3.2574 -2.6374 -5.1744 -4.9474 -4.1005 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 14 14 15 15 17 17 20 21 23 24 25 27 28 29 30 31 33 34 14 15 20 21 23 24 25 27 28 29 30 31 33 34 32 32 35 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 919 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000600000000000000000000000001000000003C60C1000000000000015000001E02100000000C3EE19826330683C00400A80223723400820801202500098880AE0E988C67A285BB3B963828EFD61788A80790F0EE0E24000008000800004800001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-oxomethyl]-2-piperazinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4<I>R</I>,5<I>S</I>)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-2-imidazoline-1-carbonyl]piperazin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BDUHCSBCVGXTJM-IZLXSDGUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.1644108 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H30Cl2N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 581.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@@H]([C@@H](N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.1644108 40 2 2 0 0 0 0 0 1 -1