69840441 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 8 8 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 29 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 39 39 40 41 41 42 42 43 43 44 44 45 16 17 8 9 17 14 15 20 13 18 22 16 19 62 28 32 78 10 11 16 12 13 46 14 47 48 15 49 50 18 51 52 53 54 55 56 57 58 19 59 60 21 61 23 63 64 24 65 66 25 67 68 26 69 70 27 28 30 31 29 71 72 32 33 73 34 74 75 35 76 36 77 37 39 79 41 42 38 80 38 81 40 82 83 40 84 85 43 86 44 87 45 88 45 89 90 2 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 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 9 3 12 13 46 3 1 19 6 17 21 61 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 10.2114 6.7473 7.6133 8.4793 5.1646 9.3454 10.9202 8.4793 6.7473 9.3454 7.6133 6.6428 5.8338 9.3454 7.6133 9.3454 7.6133 5.6646 8.4793 8.4793 8.4793 4.1701 9.3454 9.3454 3.5823 9.3454 9.4484 10.2532 10.2114 3.989 2.5878 10.4269 8.7806 10.2114 3.4013 2 10.7376 2.4067 9.0912 10.0697 9.3454 11.0774 9.3454 11.0774 10.2114 7.2673 9.956 9.5574 7.4013 7.0027 6.7076 7.2628 6.1437 5.3322 9.5574 9.956 7.0027 7.4013 5.0982 5.8562 9.0163 9.8823 7.8688 8.2673 8.2673 7.8688 4.341 3.6128 9.956 9.5574 8.7348 9.1333 10.381 10.822 10.4234 4.6056 2.3356 11.5366 8.1739 3.6534 1.3834 11.3443 2.0423 8.6772 10.2624 8.8084 11.6144 8.8084 11.6144 10.2114 0.8051 2.8051 1.3051 -1.1949 0.4687 2.3051 4.637 0.8051 0.8051 0.3051 0.3051 -0.1894 1.2119 -0.6949 -0.6949 1.3051 2.3051 -0.3973 2.8051 -2.1949 3.8051 0.5732 -2.6949 4.3051 -0.2358 -3.6949 5.2938 3.9 -4.1949 -1.1493 -0.1312 5.5001 6.0381 -5.1949 -1.9583 -0.9403 6.4506 -1.8538 6.9887 7.1949 -5.6949 -5.6949 -6.6949 -6.6949 -7.1949 0.4674 0.1975 0.8877 0.8877 0.1975 -0.806 -0.1894 1.7488 1.5763 -1.2775 -0.5872 -0.5872 -1.2775 -0.6495 -0.987 3.1151 2.6151 -2.0872 -2.7775 4.3877 3.6975 1.1692 0.845 -2.8025 -2.1123 -3.5872 -4.2775 3.2933 -4.3025 -3.6123 -1.2141 0.4351 4.5701 5.9103 -2.5247 -0.8755 6.5784 -2.3554 7.4501 7.7842 -5.3849 -5.3849 -7.0049 -7.0049 -7.8149 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 19 24 24 25 25 27 27 30 31 32 33 34 34 35 36 37 39 41 42 43 44 28 32 3 21 27 28 30 31 32 33 35 36 37 39 41 42 38 38 40 40 43 44 45 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 985 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB000000000000000000000000000000162C000003C78C102000000005801F400001E00100000000CA8C19E043CC0F3C99000A8033577540082802031022008D9A1B864980860F2C0D1B1942008609600C8C8071C89C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-benzylpyrrolidin-3-yl)-3-(1H-indol-3-ylmethyl)-9-(4-phenylbutyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-indol-3-ylmethyl)-9-(4-phenylbutyl)-1-[1-(phenylmethyl)-3-pyrrolidinyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-benzylpyrrolidin-3-yl)-3-(1<I>H</I>-indol-3-ylmethyl)-9-(4-phenylbutyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-benzylpyrrolidin-3-yl)-3-(1H-indol-3-ylmethyl)-9-(4-phenylbutyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-indol-3-ylmethyl)-9-(4-phenylbutyl)-1-[1-(phenylmethyl)pyrrolidin-3-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-benzylpyrrolidin-3-yl)-3-(1H-indol-3-ylmethyl)-9-(4-phenylbutyl)-1,4,9-triazaspiro[5.5]undecane-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H45N5O2/c44-36-35(25-31-26-39-34-17-8-7-16-33(31)34)40-37(45)38(43(36)32-18-22-42(28-32)27-30-14-5-2-6-15-30)19-23-41(24-20-38)21-10-9-13-29-11-3-1-4-12-29/h1-8,11-12,14-17,26,32,35,39H,9-10,13,18-25,27-28H2,(H,40,45) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KPUPLEGZBRQCAK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.35732570 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H45N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC1N2C(=O)C(NC(=O)C23CCN(CC3)CCCCC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC1N2C(=O)C(NC(=O)C23CCN(CC3)CCCCC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.35732570 45 2 0 2 0 0 0 0 1 -1