68386756 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 8 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 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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 30 31 31 32 34 34 34 29 34 33 8 9 10 12 14 47 13 16 17 15 16 33 62 63 11 35 36 13 37 38 12 39 40 14 41 42 43 44 15 45 46 18 20 19 48 23 24 21 22 21 49 50 27 28 25 51 26 52 29 53 29 54 30 55 31 56 32 57 32 58 33 59 60 61 1 1 2 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 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 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 14.1289 3.403 9.1882 8.0973 8.5991 9.5453 2.5369 8.2278 9.856 9.569 7.4111 9.0835 9.5453 7.353 10.1289 8.5991 7.7331 11.1289 6.8671 7.7331 6.8671 6.001 11.6289 11.6289 12.6289 12.6289 5.135 6.001 13.1289 4.269 5.135 4.269 3.403 14.6289 7.7663 8.5288 10.4029 10.2386 10.0753 10.0304 6.7996 7.175 9.6789 9.0475 7.052 6.7576 7.9245 7.7331 7.7331 6.3301 11.3189 11.3189 12.9389 12.9389 5.135 6.538 3.732 5.135 14.092 14.9389 15.1659 2 2.5369 -2.0297 1.4703 0.4699 2.4343 -1.5297 -2.8344 -0.0297 0.1911 -0.2744 1.3945 0.7681 2.2688 -1.225 1.7664 -2.0297 -2.5297 -1.0297 -2.0297 -1.5297 -3.0297 -2.5297 -1.0297 -2.8957 -1.1637 -2.8957 -1.1637 -1.5297 -0.0297 -2.0297 -1.0297 0.4703 -0.0297 0.4703 -2.8957 -0.223 -0.3509 -0.5665 0.2135 1.0367 1.8086 0.8707 0.1948 2.4416 2.8877 2.3085 1.5936 3.0297 -0.4097 -3.6497 -2.8397 -3.4327 -0.6267 -3.4327 -0.6267 -2.1497 0.2803 -1.3397 1.0903 -3.2057 -3.4327 -2.5857 0.2803 -0.6497 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 13 16 17 18 18 19 20 22 22 23 24 25 26 27 28 30 31 13 16 17 15 16 15 20 19 23 24 21 21 27 28 25 26 29 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 661 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 2 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 00000371E07BB0000000000000000000000000000001600000003C608000058000005801F400001E00100000000C0CC19F063FB69FCC1C00A8033777740082882D3532A009D8A13E7CD88C6EF2C4FD9B9431286CD013C8E9A798D8E38EE000000000000000C000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)-6-imidazo[1,2-a]pyridinyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H29N5O2/c1-34-23-10-7-20(8-11-23)26-24(18-31-15-2-13-29-14-16-31)32-17-22(9-12-25(32)30-26)19-3-5-21(6-4-19)27(28)33/h3-12,17,29H,2,13-16,18H2,1H3,(H2,28,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VZWKMCQKIOKLDS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.23212518 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H29N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C4=CC=C(C=C4)C(=O)N)CN5CCCNCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C4=CC=C(C=C4)C(=O)N)CN5CCCNCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.23212518 34 0 0 0 0 0 0 0 1 -1