51360311 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 8 8 8 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 19 19 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 38 39 39 39 40 40 20 35 39 37 40 14 15 16 11 19 20 20 22 55 9 18 26 10 18 10 12 13 41 14 42 43 15 44 45 46 47 48 49 17 18 50 21 51 52 22 23 24 53 54 25 27 56 29 30 28 57 31 32 28 58 59 33 60 34 61 35 62 36 63 38 64 38 65 37 37 66 67 40 68 69 70 71 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 16 4 17 18 50 3 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 3.3965 12.6162 12.6162 7.0516 4.1984 2.589 9.1241 7.5415 9.0196 8.0415 5.1495 5.8926 5.3574 6.8437 6.3085 8.0027 8.7458 8.2106 3.8921 3.3947 8.5379 2.8921 4.3906 9.281 2.3906 9.9902 3.8891 2.8891 9.0731 10.2321 10.8562 9.9902 9.8163 10.9753 11.7222 10.8562 11.7222 10.7673 13.5222 13.5222 4.6888 6.1837 5.4041 4.7378 5.2711 7.4633 6.93 6.0174 6.797 7.8738 9.0744 9.3207 8.2094 7.9631 2 5.0106 1.7706 4.1982 2.5782 8.4835 10.361 10.8562 9.4532 9.6874 11.5649 10.8562 11.2281 13.7313 14.1331 14.1331 13.7313 -1.0371 -2.1077 -0.0384 -0.3792 0.5479 0.5451 -2.0731 -2.4095 -3.0676 -3.2755 0.2389 0.908 -0.7393 0.599 -1.0483 -0.6882 -0.0191 -1.6663 1.4936 -0.0371 0.9591 1.4918 2.3605 1.6282 2.357 -1.5731 3.2256 3.2239 2.6064 1.3192 -2.0731 -0.5731 3.2755 1.9883 -1.5731 -0.0731 -0.5731 2.9665 -1.5939 -0.5523 -0.176 1.4554 1.2897 -0.7609 -1.3532 0.6206 1.213 -1.5957 -1.43 -0.0817 -0.5448 0.2132 1.4849 0.7268 0.3515 2.3615 2.3559 3.7631 3.7603 2.798 0.7128 -2.6931 -0.2631 3.882 1.7968 0.5469 3.3814 -2.1776 -1.4878 -0.6583 0.0314 8 8 8 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 5 5 6 6 7 7 8 8 9 16 19 19 22 23 24 24 25 26 26 27 29 30 31 32 33 34 35 36 19 20 20 22 9 18 10 18 10 17 22 23 25 27 29 30 28 31 32 28 33 34 35 36 38 38 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 851 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000000000000000000000000000000162C000003C68C102000000005891D400001E00180000000C2CE19B0631D687C80400AA0226627400820C232122801D88003EFC888D6622C4F99B96382AEED61BCAE827B0D0830E00400002000040200080000400008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenyl-propyl]-4-piperidyl]-1H-benzimidazol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-tetrazolyl]-3-phenylpropyl]-4-piperidinyl]-1H-benzimidazol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrazol-5-yl]-3-phenyl-propyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenyl-propyl]-4-piperidyl]-1H-benzimidazol-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H31N7O3/c38-30-31-24-8-4-5-9-25(24)36(30)22-14-16-35(17-15-22)26(12-10-21-6-2-1-3-7-21)29-32-33-34-37(29)23-11-13-27-28(20-23)40-19-18-39-27/h1-9,11,13,20,22,26H,10,12,14-19H2,(H,31,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZEYXPAMFFONSNY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.24883788 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H31N7O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1N2C3=CC=CC=C3NC2=O)C(CCC4=CC=CC=C4)C5=NN=NN5C6=CC7=C(C=C6)OCCO7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1N2C3=CC=CC=C3NC2=O)C(CCC4=CC=CC=C4)C5=NN=NN5C6=CC7=C(C=C6)OCCO7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.24883788 40 1 0 1 0 0 0 0 1 -1