54006592 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 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 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 13 13 13 14 14 14 15 15 15 16 16 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 30 30 30 31 31 31 32 32 32 18 19 27 30 28 31 29 32 9 10 18 13 14 15 16 17 19 11 33 34 12 35 36 12 37 38 39 40 16 41 42 17 43 44 18 45 46 47 48 49 50 20 21 51 22 52 23 53 24 54 25 26 28 55 27 56 29 29 57 58 59 60 61 62 63 64 65 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 20 19 51 21 22 52 3 1 22 21 53 23 24 54 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 5.3147 8.7788 7.9128 11.3769 9.6448 3.5827 5.3147 7.0468 2.6691 3.4782 2 2.5 6.1808 5.3147 4.4487 7.0468 6.1808 4.4487 7.9128 7.9128 8.7788 8.7788 9.6448 9.6448 10.5109 8.7788 8.7788 10.5109 9.6448 7.0468 12.2429 10.5109 2.9791 2.1675 3.543 4.0982 1.5851 1.4984 1.9336 2.6916 5.7822 6.5793 5.1027 4.7042 4.2366 3.8381 7.2588 7.6574 6.5793 5.7822 7.3759 9.3158 8.2419 10.1818 11.0478 8.2419 6.7368 6.5098 7.3568 11.9329 12.7799 12.5529 10.8209 11.0478 10.2009 -4.8988 -1.8988 4.6012 4.6012 5.6012 -4.8988 -2.8988 -1.8988 -4.492 -5.8933 -5.2352 -6.1012 -3.3988 -1.8988 -3.3988 -2.8988 -1.3988 -4.3988 -1.3988 -0.3988 0.1012 1.1012 1.6012 2.6012 3.1012 3.1012 4.1012 4.1012 4.6012 4.1012 4.1012 6.1012 -3.9551 -4.1276 -6.5099 -5.8933 -4.7744 -5.5996 -6.3534 -6.6909 -3.8737 -3.8737 -1.3162 -2.0064 -2.8162 -3.5064 -3.4814 -2.7911 -0.9238 -0.9238 -0.0888 -0.2088 1.4112 1.2912 2.7912 2.7912 4.6382 3.7912 3.5643 3.5643 3.7912 4.6382 5.5643 6.4112 6.6382 1 1 8 8 8 8 8 8 20 22 24 24 25 26 27 28 21 23 25 26 28 27 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 655 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B38000000000000000000000000000001600000003C4000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888008E88C80D672284B13A94302225C6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-5-(3,4,5-trimethoxyphenyl)-1-penta-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-keto-2-pyrrolidino-ethyl)piperazino]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H33N3O5/c1-30-20-16-19(17-21(31-2)24(20)32-3)8-4-5-9-22(28)27-14-12-25(13-15-27)18-23(29)26-10-6-7-11-26/h4-5,8-9,16-17H,6-7,10-15,18H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPHOZPWCXMGRAV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.24202116 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H33N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C=CC=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C=CC=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.24202116 32 0 0 0 2 0 2 0 1 -1