9938402 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 17 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 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 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 25 25 25 26 27 27 28 29 29 30 30 30 31 31 32 32 33 33 34 34 34 35 36 36 37 37 38 38 39 39 41 41 42 40 22 28 17 18 22 6 16 24 26 23 28 68 24 26 29 34 73 11 12 13 16 14 15 43 17 44 45 18 46 47 19 48 49 20 50 51 52 53 54 55 56 57 21 58 59 21 60 61 62 63 23 25 64 65 27 66 67 69 31 32 29 30 70 33 71 72 36 74 37 75 35 38 35 76 77 39 40 78 40 79 41 80 42 81 42 82 83 1 2 2 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 23 7 22 25 64 1 1 29 9 28 30 70 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 74 75 76 77 78 79 80 81 82 83 3.8 8.1301 7.2641 8.9962 10.7282 9.7337 6.3981 10.3918 5.5321 10.7282 11.7282 9.8622 10.7282 12.2282 12.2282 11.2282 8.9962 9.8622 13.2282 13.2282 13.7282 8.1301 7.2641 11.1349 7.2641 9.5258 6.3981 6.3981 5.5321 4.666 5.5321 6.3981 3.8 4.666 3.8 4.666 5.5321 2.9061 2.9061 4.666 2 2 12.3482 10.2607 9.4637 10.9403 11.3388 12.3359 11.6456 11.6456 12.3359 11.7032 11.7032 8.7841 8.3856 9.4637 10.2607 13.8108 13.1206 13.1206 13.8108 14.2032 14.2032 6.7272 11.7414 7.8747 7.4762 5.8612 8.9594 6.069 5.0646 4.2675 6.069 5.5321 6.935 4.2675 5.0646 4.1291 5.5321 2.9132 2.9132 1.4643 1.4643 2.61 -1.89 -2.39 -0.39 2.342 2.4465 -0.89 3.9247 -3.39 0.61 0.61 1.11 -0.39 1.476 -0.2561 1.476 0.61 -0.89 1.476 -0.2561 0.61 -0.89 -0.39 3.2556 0.61 3.4247 1.11 -1.89 -2.39 -1.89 0.61 2.11 -2.39 -3.89 -3.39 1.11 2.61 -1.8554 -3.9247 2.11 -2.3692 -3.4108 0.61 1.5849 1.5849 -0.9726 -0.2824 2.0866 1.688 -0.4681 -0.8666 1.0775 1.8745 1.1926 0.5023 -1.365 -1.365 1.688 2.0866 -0.8666 -0.4681 0.2114 1.0085 -0.08 3.3845 0.5023 1.1926 -0.58 3.6769 -2.7 -1.4151 -1.4151 -3.7 -0.01 2.42 -4.365 -4.365 0.8 3.23 -1.2354 -4.5446 -2.0572 -3.7229 8 8 8 8 8 6 8 8 6 8 8 8 8 8 8 8 8 8 8 5 5 6 8 8 23 27 27 29 31 32 33 33 35 36 37 38 39 41 6 24 26 24 26 7 31 32 28 36 37 35 38 39 40 40 41 42 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 899 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB0000400000000000000000000000001600000003C78C1020000000000B1D000001E02180000000F2AC19824351087C81000AA022153340092000B3085801DC881880688886832819B319420086896028888071888C08F84000000001000000800000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-N-[(1R)-1-[(4-chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)-1-piperidyl]-2-oxo-ethyl]-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)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)-1-piperidinyl]-1-oxopropan-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>)-<I>N</I>-[(2<I>R</I>)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-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)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-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-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-N-[(1R)-1-(4-chlorobenzyl)-2-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidino]-2-keto-ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HLCHESOMJVGDSJ-LOYHVIPDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 588.2979523 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H41ClN6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 589.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)C2(CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=CC=CC=C5CN4)CN6C=NC=N6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)C2(CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@H]4CC5=CC=CC=C5CN4)CN6C=NC=N6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 588.2979523 42 2 2 0 0 0 0 0 1 -1