70505712 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 8 8 8 8 8 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 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 20 20 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 32 32 32 33 33 33 34 34 34 19 23 29 32 30 33 31 34 16 17 18 9 19 49 20 21 23 10 11 35 12 36 37 13 38 39 14 40 41 15 42 43 15 44 45 46 47 19 22 48 20 50 51 21 52 53 54 55 56 57 58 59 60 24 25 61 26 62 27 28 30 63 29 64 31 31 65 66 67 68 69 70 71 72 73 2 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 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 1 2 1 1 2 1 1 1 1 1 1 1 1 1 16 6 19 22 48 3 1 24 23 61 25 26 62 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 72 73 5.1906 8.1906 13.1906 13.1906 14.1906 7.1906 5.1906 8.1906 4.1906 3.7568 3.7568 2.7818 2.7818 2 2 6.6906 6.6906 8.1906 5.6906 7.1906 8.6906 7.1906 8.6906 9.6906 10.1906 11.1906 11.6906 11.6906 12.6906 12.6906 13.1906 12.6906 12.6906 14.6906 4.5205 3.7568 4.3612 4.3612 3.7568 2.2971 3.0508 3.0508 2.2971 1.3955 1.731 1.731 1.3955 7.3106 5.5006 6.2157 6.2157 8.7733 8.083 6.608 7.2983 9.1656 9.1656 7.7276 7.5006 6.6537 10.0006 9.8806 11.3806 11.3806 13.2276 12.3806 12.1537 12.1537 12.3806 13.2276 14.1537 15.0006 15.2276 1.6033 -1.8608 -0.1287 -3.5928 -1.8608 1.6033 3.3354 -0.1287 3.3354 2.4344 4.2363 2.2119 4.4589 2.8354 3.8354 2.4693 0.7373 1.6033 2.4693 -0.1287 0.7373 3.3354 -0.9948 -0.9948 -1.8608 -1.8608 -2.7268 -0.9948 -0.9948 -2.7268 -1.8608 0.7373 -4.4589 -2.7268 2.8104 1.8144 2.2964 4.3743 4.8563 1.8253 1.6533 5.0175 4.8454 2.9733 2.2768 4.394 3.6974 2.4693 3.8723 1.1358 0.3388 1.8154 2.2139 -0.3408 -0.7393 0.3388 1.1358 3.0254 3.8723 3.6454 -0.4578 -2.3977 -3.2637 -0.4578 1.0473 1.2742 0.4273 -4.1489 -4.9958 -4.7689 -3.0368 -3.2637 -2.4168 3 1 8 8 8 8 8 8 16 24 26 26 27 28 29 30 22 25 27 28 30 29 31 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000000000000003C4000000600000000010000001E00100000000C2CC19806320683C004008802215210008208002020000888818E88C80D672284B13A94302225D6158AA98790E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-2-[4-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1-piperazinyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cycloheptyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-2-[4-[3-(3,4,5-trimethoxyphenyl)acryloyl]piperazino]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H39N3O5/c1-19(26(31)27-21-9-7-5-6-8-10-21)28-13-15-29(16-14-28)24(30)12-11-20-17-22(32-2)25(34-4)23(18-20)33-3/h11-12,17-19,21H,5-10,13-16H2,1-4H3,(H,27,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IFXZMGPXBYUAMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.28897135 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H39N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1CCCCCC1)N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1CCCCCC1)N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.28897135 34 1 0 1 1 0 1 0 1 -1