51685138 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 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 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 25 26 27 27 29 30 30 31 31 32 32 33 34 34 34 35 35 35 36 36 36 26 34 28 35 29 36 15 17 18 7 10 16 19 20 22 9 9 16 11 12 37 13 38 39 14 40 41 14 42 43 44 45 16 21 46 19 47 48 20 49 50 51 52 53 54 23 24 25 55 56 26 57 27 58 29 30 28 28 59 31 32 60 33 61 33 62 63 64 65 66 67 68 69 70 71 72 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 15 4 16 21 46 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 72 6.3301 8.0622 2.866 7.1962 9.8418 5.4641 10.5109 9.0327 10.0109 10.5109 11.5054 10.303 11.9121 11.169 8.0622 8.9282 7.1962 6.3301 6.3301 5.4641 8.0622 4.5981 7.1962 8.9282 3.732 7.1962 8.9282 8.0622 2.866 3.732 2 2.866 2 6.3301 8.9282 2 9.912 12.0951 11.3765 9.7134 10.0509 12.2766 12.4491 10.8045 11.6297 8.0622 7.8067 7.4082 5.9316 6.7287 6.7287 5.9316 4.8535 5.252 4.9966 4.1996 6.6592 9.4651 9.4651 4.269 1.4631 2.866 1.4631 5.7101 6.3301 6.9501 8.6182 9.4651 9.2382 2.31 1.4631 1.69 -2.5 -3.5 3.5 1 0.5933 2 1.3364 1.9945 2.2024 -0.1499 -0.0454 -1.128 -0.9589 -1.628 0.5 1 2 0.5 2.5 1 -0.5 2.5 -1 -1 2 -2 -2 -2.5 2.5 1 2 0.5 1 -3.5 -4 4 -0.3104 0.1462 0.5611 -0.9364 -1.6944 -1.4605 -0.6489 -2.1296 -2.0429 1.12 1.8923 2.5826 0.0251 0.0251 2.975 2.975 1.1077 0.4174 2.975 2.975 -0.69 -0.69 -2.31 0.69 2.31 -0.12 0.69 -3.5 -4.12 -3.5 -4.5369 -4.31 -3.4631 4.5369 4.31 3.4631 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 8 8 15 21 21 23 24 25 25 26 27 29 30 31 32 7 16 9 9 16 4 23 24 26 27 29 30 28 28 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 659 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001E20000003C608000000000000001D000001E00080000000C2CC19B06331687080400A2022262240082080320A0801DC8003E8C888D662284B91B94302A66C0138AA807B0D0B30E20000100000840004000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(R)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(R)-(1-cyclopentyl-5-tetrazolyl)-(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(<I>R</I>)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(R)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(R)-(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(R)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-o-anisyl-piperazine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H36N6O3/c1-34-23-11-7-4-8-21(23)19-31-14-16-32(17-15-31)26(20-12-13-24(35-2)25(18-20)36-3)27-28-29-30-33(27)22-9-5-6-10-22/h4,7-8,11-13,18,22,26H,5-6,9-10,14-17,19H2,1-3H3/t26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BIKKCHFXXIKVBX-AREMUKBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.28488903 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H36N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C(C2=NN=NN2C3CCCC3)N4CCN(CC4)CC5=CC=CC=C5OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)[C@H](C2=NN=NN2C3CCCC3)N4CCN(CC4)CC5=CC=CC=C5OC)OC 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 2021.05.07 492.28488903 36 1 1 0 0 0 0 0 1 -1