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 4 6.5981 12.7263 5.732 7.4641 8.3301 4 4 4.866 4.866 5.732 6.5981 3.5 3 3.134 6.5981 5.732 4 2.5 5.732 4.866 3.5 7.4641 2 8.3301 2.5 9.1962 10.0622 9.1962 10.0622 10.9561 10.9561 11.8622 11.8622 4 5.2646 4.4675 4.4675 5.2646 6.3426 5.9441 7.2087 6.8101 3 2.38 3 2.824 2.597 3.444 6.5981 5.732 4.62 2.19 8.001 5.112 5.732 6.352 5.176 4.3291 4.556 7.7932 1.38 2.19 9.5947 8.7976 7.7932 8.7976 9.5947 3.69 10.9489 10.949 12.3979 13.2644 4.4809 -3.4832 -5.0073 0.0168 -1.9832 -4.4832 1.0168 0.0168 1.5168 -0.4832 1.0168 -0.4832 1.8828 1.0168 -0.4832 -1.4832 -1.9832 2.7489 1.8828 -2.9832 -1.4832 3.6149 -2.9832 2.7489 -3.4832 3.6149 -2.9832 -3.4832 -4.9832 -4.4832 -2.9485 -5.0178 -3.4624 -4.504 -0.6032 1.9918 1.9918 -0.9581 -0.9581 0.9092 1.5994 -0.5908 0.0994 1.6368 1.0168 0.3968 0.0537 -0.7932 -1.0201 -2.1032 -1.3632 2.7489 1.3459 -1.6732 -2.9832 -3.6032 -2.9832 -0.9463 -1.1732 -2.0201 -3.7932 2.7489 4.1518 -2.5082 -2.5082 -4.7932 -5.4581 -5.4581 5.0178 -2.3286 -5.6378 -3.1503 -4.6994 5 6 8 8 5 8 8 8 8 5 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 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 688 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07B30000000000000000000000000000000000000003C7881000000000000B14000001E00100800000F2CC19804320683C002008802215210008200002020000888818E0C8808663282913394700864D611889807B8C8F08FA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (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 2.0.2 LexiChem openeye.com 2011.09.13 (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 Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (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 2.0.2 LexiChem openeye.com 2011.09.13 (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 2.0.2 LexiChem openeye.com 2011.09.13 (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 1.0.3 InChI nist.gov 2011.09.13 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 1.0.3 InChI nist.gov 2011.09.13 ZLVXBBHTMQJRSX-VMGNSXQWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 465.299142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C28H39N3O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 465.62756 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 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 1.7.4 OEChem openeye.com 2011.09.13 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 3.384 Cactvs xemistry.com 2011.09.13 84.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 465.299142 34 4 4 0 0 0 0 0 1 16