10277448 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 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 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 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 22 22 24 25 25 26 26 26 27 28 28 28 29 29 30 31 31 31 32 32 33 33 34 34 24 73 23 35 76 10 11 12 16 23 55 20 28 31 8 9 13 14 10 15 36 11 37 38 39 40 41 42 16 43 44 18 19 45 46 47 48 49 50 17 51 21 22 52 24 53 25 54 23 26 56 57 58 59 60 61 62 27 27 63 29 64 65 66 30 67 68 30 32 33 69 70 71 34 72 35 74 35 75 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 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 36 2 1 16 5 17 12 51 2 1 20 6 23 26 56 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 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 6.9343 9.5323 10.3984 7.8003 13.2644 11.7644 6.0682 12.7644 6.0682 5.2022 5.2022 7.8003 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 7.4712 8.9124 9.5323 10.1524 10.7084 10.9353 10.0884 11.4544 6.4668 5.6697 13.0744 5.6697 6.4668 7.4903 8.3372 8.1103 4.3154 14.5744 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 -2.7817 -2.2817 -0.7817 -2.2817 3.4503 4.3164 -2.2817 4.3164 -4.2817 -2.7817 -3.7817 -4.2817 -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 -3.0917 -2.2817 -2.9017 -2.2817 -1.3186 -0.4717 -0.2448 4.8533 -1.8068 -1.8068 4.8533 -4.7566 -4.7566 -4.8186 -4.5917 -3.7448 -1.6271 3.9873 -4.9363 -2.4488 -3.9979 5 6 8 8 6 8 8 3 8 8 8 8 8 8 8 8 7 8 13 13 16 18 19 20 24 25 29 29 30 32 33 34 14 15 18 19 5 24 25 23 27 27 30 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 717 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B30000000000000000000000000000000000000003C7881000000000000B14000001E00100800000F2CC19804320683C002008802215210008200002020000888818E0C8808663282913394700864D611889807B8C8F08FA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-N-[(1S)-1-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidyl]methyl]-2-methyl-propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]-3-methylbutan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 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]-2-methyl-3,4-dihydro-1<I>H</I>-isoquinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]-3-methyl-butan-2-yl]-2-methyl-7-oxidanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-N-[(1S)-1-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidino]methyl]-2-methyl-propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H41N3O3/c1-19(2)26(30-28(35)27-14-21-9-10-25(34)13-22(21)17-31(27)5)18-32-12-11-29(4,20(3)16-32)23-7-6-8-24(33)15-23/h6-10,13,15,19-20,26-27,33-34H,11-12,14,16-18H2,1-5H3,(H,30,35)/t20-,26+,27?,29+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OHIFKDNMHSXJFA-VKOJYCHDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.31479218 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H41N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(C(C)C)NC(=O)C3CC4=C(CN3C)C=C(C=C4)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)C3CC4=C(CN3C)C=C(C=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.31479218 35 4 3 1 0 0 0 0 1 -1