9956146 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 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 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 24 24 25 25 26 27 27 27 28 28 29 29 29 30 31 31 32 32 33 33 22 69 23 34 73 10 11 12 16 23 54 25 29 66 8 9 13 14 10 15 35 11 36 37 38 39 40 41 16 42 43 18 19 44 45 46 47 48 49 17 50 20 21 51 22 52 24 53 55 56 57 58 59 60 26 25 26 62 27 61 63 28 64 65 30 31 30 67 68 32 33 70 34 71 34 72 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 2 1 1 1 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 2 1 1 1 1 1 2 1 2 1 1 1 7 8 9 13 14 1 1 8 7 15 10 35 2 1 16 5 17 12 50 2 1 25 6 23 27 61 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 73 14.2644 8.6663 2.5381 9.5323 7.8003 6.9343 11.2644 10.3984 11.2644 9.5323 10.3984 8.6663 11.7644 12.2644 10.3984 8.6663 9.5323 12.7644 11.2644 9.5323 10.3984 13.2644 7.8003 11.7644 6.9343 12.7644 6.0682 5.2022 6.0682 5.2022 4.3083 4.3083 3.4022 3.4022 9.8614 11.4765 11.875 9.3203 8.9218 9.9998 10.7969 8.4543 8.0558 12.2644 12.8844 12.2644 11.0184 10.3984 9.7784 8.1294 10.0693 13.0744 10.6444 7.2634 8.9124 9.5323 10.1524 10.7084 10.9353 10.0884 7.4712 11.4544 13.0744 6.4668 5.6697 7.4712 5.6697 6.4668 14.5744 4.3154 4.3154 2.8665 2 3.4503 -2.7817 -4.3059 0.7183 -1.2817 -3.7817 1.7183 2.2183 0.7183 1.7183 0.2183 0.2183 2.5843 1.7183 3.2183 -0.7817 -1.2817 2.5843 3.4503 -2.2817 -0.7817 3.4503 -2.2817 4.3164 -2.7817 4.3164 -2.2817 -2.7817 -4.2817 -3.7817 -2.2471 -4.3164 -2.7609 -3.8025 2.5283 0.1357 0.826 2.3009 1.6106 -0.2567 -0.2567 0.8009 0.1106 1.0983 1.7183 2.3383 3.2183 3.8383 3.2183 -0.4717 -1.5917 2.0474 3.4503 -0.9717 -2.2817 -2.9017 -2.2817 -1.3186 -0.4717 -0.2448 -3.0917 4.8533 4.8533 -1.8068 -1.8068 -4.0917 -4.7566 -4.7566 3.9873 -1.6271 -4.9363 -2.4488 -3.9979 5 6 8 8 6 8 8 8 8 6 8 8 8 8 8 8 7 8 13 13 16 18 19 22 24 25 28 28 30 31 32 33 14 15 18 19 5 22 24 26 26 23 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 688 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B30000000000000000000000000000000000000003C7881000000000000B14000001E00100800000F2CC19804320683C002008802215210008200002020000888818E0C8808663282913394700864D611889807B8C8F08FA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-7-hydroxy-N-[(1S)-1-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidyl]methyl]-2-methyl-propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>)-7-hydroxy-<I>N</I>-[(2<I>S</I>)-1-[(3<I>R</I>,4<I>R</I>)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]-3-methyl-butan-2-yl]-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-7-hydroxy-N-[(1S)-1-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidino]methyl]-2-methyl-propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZLVXBBHTMQJRSX-VMGNSXQWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.29914211 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H39N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(C(C)C)NC(=O)C3CC4=C(CN3)C=C(C=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.29914211 34 4 4 0 0 0 0 0 1 16