39503 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 15 16 16 17 17 17 18 18 18 19 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 38 39 39 39 40 6 15 19 36 36 10 12 24 27 28 32 7 17 18 8 9 10 11 12 41 42 43 44 15 19 45 46 14 16 23 47 21 25 48 20 20 22 49 50 51 52 53 54 22 55 26 56 57 58 59 60 61 38 62 63 64 65 66 33 67 68 29 69 70 30 71 72 31 73 74 31 75 76 77 78 34 79 80 37 81 82 35 83 84 36 85 86 39 87 88 40 89 90 91 92 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 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 3 1 1 1 1 13 14 16 23 47 3 1 14 13 21 25 48 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 10.7262 8.9778 7.2459 11.6082 6.4204 11.5923 11.5923 10.7262 12.5023 10.7102 9.8602 12.5103 7.1961 6.3282 9.8602 8.0602 12.0923 12.5923 8.9663 8.9663 5.4641 8.0602 7.2 11.6044 6.3243 4.5961 6.432 5.5487 5.5718 4.6885 4.7 7.2806 3.732 7.269 8.1292 8.1176 2.8641 12.4685 2 13.3325 12.7068 13.1139 10.4922 10.101 13.1203 12.7238 6.6604 5.79 11.5553 12.4023 12.6292 12.5923 13.2123 12.5923 8.9734 5.0674 5.8644 7.5245 6.58 7.2024 7.82 11.3901 10.9942 6.9443 6.3219 5.7043 4.9928 4.1958 7.0413 6.6507 5.1447 5.9417 5.9758 5.1788 4.0792 4.4697 4.4947 4.0883 7.8899 7.4994 3.3353 4.1324 6.6597 7.0502 8.7385 8.348 3.2608 2.4637 1.6879 1.4643 2.3121 13.8683 -3.5251 -0.4905 -0.4705 0.0442 3.0393 -3.0251 -2.0251 -1.5251 -1.5182 -0.4836 -2.0251 -0.4766 -3.5492 -3.0526 -3.0251 -3.0459 -3.8911 -3.0251 -1.4904 -3.5598 -3.5559 -2.0043 -4.5492 1.0442 -2.0526 -3.0592 4.0392 2.5494 4.5492 3.0593 4.0593 2.5293 -3.5626 1.5294 1.0194 0.0195 -3.0659 1.5475 -3.5693 2.0508 -2.1035 -1.4169 0.0968 -0.5991 -0.5874 0.1054 -3.8613 -2.7446 -4.2011 -4.428 -3.5811 -3.6451 -3.0251 -2.4051 -4.1797 -4.0324 -4.0293 -1.6922 -4.5516 -5.1692 -4.5468 1.626 0.9342 -2.0502 -1.4326 -2.055 -2.5828 -2.5859 3.9245 4.6194 2.0791 2.0698 5.0195 5.0287 3.1741 2.4792 4.6443 3.9587 2.4146 3.1094 -4.0391 -4.036 1.6441 0.9493 0.9047 1.5995 -2.5894 -2.5925 -3.0335 -3.8813 -4.105 2.3629 8 8 3 3 8 8 8 8 11 11 13 14 15 16 16 19 15 19 23 25 20 20 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 911 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F30000000000000000000000000000000000000003C4081000000000000B10000001E00000000000D44C19804320E83000400C81A20D208008208002020000088010E08880C273284B11B863A20A5C01588A807B4E0FC0EC0000108000800008000021000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [8-(1,2-dimethylheptyl)-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(1-piperidyl)butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-piperidinyl)butanoic acid [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-[1]benzopyrano[4,3-c]pyridin-10-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1<I>H</I>-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-piperidinobutyric acid [8-(1,2-dimethylheptyl)-5,5-dimethyl-2-propargyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H52N2O3/c1-7-9-11-15-26(3)27(4)28-23-31(39-33(38)16-14-21-36-19-12-10-13-20-36)34-29-25-37(18-8-2)22-17-30(29)35(5,6)40-32(34)24-28/h2,23-24,26-27H,7,9-22,25H2,1,3-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MCVPMHDADNVRKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.39779352 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H52N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C)C(C)C1=CC2=C(C3=C(CCN(C3)CC#C)C(O2)(C)C)C(=C1)OC(=O)CCCN4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C)C(C)C1=CC2=C(C3=C(CCN(C3)CC#C)C(O2)(C)C)C(=C1)OC(=O)CCCN4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.39779352 40 2 0 2 0 0 0 0 1 -1