51687199 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 8 8 8 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 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 8 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 21 22 23 23 25 25 26 26 27 27 27 28 28 28 29 29 29 22 27 24 28 25 29 10 11 12 13 14 17 8 16 21 9 16 9 13 30 31 14 32 33 15 16 34 35 36 37 38 18 19 20 39 40 22 41 23 42 26 43 25 44 45 24 24 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 4 15 16 34 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 5.4641 7.1962 6.8883 6.3301 4.5981 8.1667 8.9757 9.1448 9.6448 6.3301 5.4641 7.1962 5.4641 4.5981 7.1962 8.0622 3.732 6.3301 8.0622 2.866 7.4236 6.3301 8.0622 7.1962 7.6315 2 5.4641 8.0622 7.0962 6.9407 6.5422 5.0656 5.8626 6.6592 5.8626 5.0656 3.9875 4.386 4.1306 3.3335 5.7932 8.5991 2.866 6.8487 7.095 8.5991 8.2063 7.96 2 1.4631 4.8441 5.4641 6.0841 7.7522 8.5991 8.3722 7.7027 7.2252 6.4898 -3.1445 -4.1445 3.6664 0.3555 1.3555 1.35 -0.0513 1.5579 0.6919 1.3555 -0.1445 -0.1445 1.8555 0.3555 -1.1445 0.3555 1.8555 -1.6445 -1.6445 1.3555 2.0191 -2.6445 -2.6445 -3.1445 2.9973 1.8555 -4.1445 -4.6445 4.6445 1.2478 1.9381 -0.6195 -0.6195 -0.4545 2.3304 2.3304 0.4631 -0.2271 2.3304 2.3304 -1.3345 -1.3345 0.7355 2.2514 1.4933 -2.9545 2.765 3.523 2.4755 1.5455 -4.1445 -4.7645 -4.1445 -5.1815 -4.9545 -4.1076 4.5156 5.251 4.7734 8 8 8 8 8 6 8 8 8 8 8 8 6 6 7 7 8 12 15 15 18 19 22 23 8 16 9 16 9 4 18 19 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C400000000000000001C000001E00080000000C2CE19B06331687080400A2022262240082080320A0801DC8003E8C888F662284B91B95302A64C0139AA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-allyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)-5-tetrazolyl]methyl]-4-prop-2-enylpiperazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(<I>S</I>)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]methyl]-4-prop-2-enyl-piperazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-allyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H30N6O3/c1-5-8-24-9-11-25(12-10-24)19(20-21-22-23-26(20)13-14-27-2)16-6-7-17(28-3)18(15-16)29-4/h5-7,15,19H,1,8-14H2,2-4H3/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MBGSNPOWUKYNSV-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.23793884 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H30N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCN1C(=NN=N1)C(C2=CC(=C(C=C2)OC)OC)N3CCN(CC3)CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCN1C(=NN=N1)[C@H](C2=CC(=C(C=C2)OC)OC)N3CCN(CC3)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.23793884 29 1 1 0 0 0 0 0 1 -1