10174762 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 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 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 8 9 9 9 10 10 11 11 12 12 12 13 13 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 28 28 29 29 30 31 31 32 32 33 33 34 34 35 35 36 37 37 37 38 38 39 39 40 14 10 11 12 7 13 14 14 15 52 26 28 27 30 8 9 41 10 42 43 11 44 45 46 47 48 49 16 50 51 15 17 18 19 20 21 53 22 54 23 55 24 56 22 57 58 25 59 25 60 26 27 29 30 31 34 35 32 33 61 36 62 36 37 38 63 39 64 65 66 67 68 40 69 40 70 71 2 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 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 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 71 8.105 9.8602 9.8602 9.3602 5.5301 5.5301 9.8602 8.9942 10.7263 8.9942 10.7263 9.8602 10.665 9.0555 10.3543 8.9942 11.6435 11.0222 8.1282 8.9942 12.3113 12.0007 7.2622 8.1282 7.2622 6.3961 6.3961 4.6641 7.2622 4.6641 3.7702 3.7702 2.8641 8.1282 7.2622 2.8641 2 8.9942 8.1282 8.9942 10.3972 8.3836 8.7822 10.9383 11.3369 8.7822 8.3836 11.3369 10.9383 10.4708 10.0723 8.9941 11.8361 10.8296 8.1282 9.5312 12.918 12.4147 6.7252 8.1282 3.7773 3.7773 8.1282 6.7252 2.3284 1.6879 1.4643 2.3121 9.5312 8.1282 9.5312 -3.6337 -0.3608 -3.3608 -4.8906 2.1392 4.1392 -2.3608 -1.8608 -1.8608 -0.8608 -0.8608 0.6392 -3.9444 -3.9444 -4.8949 1.1392 -3.7382 -5.6392 0.6392 2.1392 -4.4825 -5.433 1.1392 2.6392 2.1392 2.6392 3.6392 2.6392 4.1392 3.6392 2.1046 4.1739 2.6184 3.6392 5.1392 3.66 2.1151 4.1392 5.6392 5.1392 -2.6708 -1.7531 -2.4434 -2.4434 -1.7531 -0.2782 -0.9684 -0.9684 -0.2782 0.5316 1.2218 -5.3909 -3.1488 -6.2285 0.0192 2.4492 -4.3546 -5.8945 0.8292 3.2592 1.4846 4.7938 3.0192 5.4492 3.9721 2.6508 1.803 1.5793 3.8292 6.2592 5.4492 8 8 8 8 8 8 8 8 8 8 8 8 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 6 13 13 15 16 16 17 18 19 20 21 23 24 26 28 28 29 29 30 31 32 33 34 35 38 39 13 14 14 15 26 28 27 30 15 17 18 19 20 21 22 23 24 22 25 25 27 30 31 34 35 32 33 36 36 38 39 40 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 845 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FA0000000000000000000000000000001600000003C78C1820000000058B1F400001E00100000000C28C11E0433C0B3C81000A803246254008280242112200898203874988860E2C0D191942008689602C8C8271080C00E48000040000000209000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[4-(7-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl]-4-piperidyl]-1H-benzimidazol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[4-(7-methyl-3-phenyl-2-quinoxalinyl)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[4-(7-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[4-(7-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[4-(7-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[4-(7-methyl-3-phenyl-quinoxalin-2-yl)benzyl]-4-piperidyl]-1H-benzimidazol-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H31N5O/c1-23-11-16-28-30(21-23)36-33(32(35-28)25-7-3-2-4-8-25)26-14-12-24(13-15-26)22-38-19-17-27(18-20-38)39-31-10-6-5-9-29(31)37-34(39)40/h2-16,21,27H,17-20,22H2,1H3,(H,37,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WVUUTQXAUZHHAF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.25286063 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H31N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O)C7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O)C7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.25286063 40 0 0 0 0 0 0 0 1 -1