60185087 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 8 8 8 8 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 33 33 33 34 34 34 35 35 36 36 37 37 37 26 68 27 32 37 35 36 14 15 18 12 17 27 16 23 56 29 33 34 10 11 12 13 14 38 39 15 40 41 42 43 16 20 44 45 46 47 17 26 48 19 49 50 21 22 51 23 28 24 52 53 25 54 55 30 25 57 58 59 60 61 62 29 31 63 64 65 32 66 32 67 35 69 70 36 71 72 73 74 75 76 77 78 79 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 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 17 6 16 26 48 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 6.3966 8.9946 2.411 12.4587 7.2626 8.1286 5.4503 10.7267 7.2626 8.1286 6.3966 8.1286 6.3966 8.1286 6.3966 6.3966 7.2626 7.2626 8.1286 5.4503 8.2331 9.0422 4.8667 9.2113 9.7113 7.2626 8.9946 5.043 9.8606 3.8353 4.014 3.406 11.5927 10.7267 12.4587 11.5927 2 8.7392 8.3406 6.1845 5.786 8.3406 8.7392 8.3406 8.7392 5.786 6.1845 7.7995 6.652 7.0505 8.161 7.6131 8.1683 9.5437 8.7322 5.2577 9.0197 9.7777 10.2129 10.1261 7.8732 7.4746 5.4128 9.4621 10.2592 3.4771 3.7635 6.3966 11.1942 11.9912 10.5146 10.1161 12.6708 13.0693 11.9912 11.1942 1.4348 1.7452 2.5652 3.7912 3.2912 0.1576 3.2912 -1.7088 1.7912 2.096 2.2912 0.2912 -0.2088 -0.2088 0.7912 0.7912 -1.2088 -1.2088 1.7912 2.2912 -2.7088 -3.2088 0.4865 -4.2033 -2.802 1.2912 -4.4112 -3.5452 3.2912 2.2912 -0.4655 1.7912 1.1998 -0.5808 0.2575 1.7912 3.2912 2.2912 3.7912 -0.754 -0.3164 0.3738 0.3738 -0.3164 0.2086 0.8989 -1.7914 -1.1011 -1.1011 -1.7914 2.6012 -2.6011 -3.2914 -2.5896 -4.2033 -4.8199 -2.4376 -2.2651 2.6853 -5.0009 -4.6634 -3.9096 -3.0844 3.1836 3.8738 -0.9632 1.3163 1.3163 1.7058 -1.1479 4.4112 1.3163 1.3163 3.8738 3.1836 1.7086 2.3989 4.2662 4.2662 -0.4991 -1.3192 -1.0088 8 8 8 8 5 8 8 8 8 8 8 7 7 13 13 17 20 20 23 28 30 31 16 23 16 20 26 23 28 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 778 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000001E20000003C58B100000000005801F000001E00100800000F2CE19E0632C6F3C99600A80325725400828820212220089920BE6C980E76E2C4B1BB97702866D619D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholino-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(4-morpholinyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1<I>S</I>)-1&apos;-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-2-yl]-2-morpholin-4-ylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholin-4-ylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholin-4-yl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-(cyclopentylmethyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-yl]-2-morpholino-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H42N4O4/c1-36-22-6-7-23-24(16-22)30-28-25(19-34)33(26(35)18-32-12-14-37-15-13-32)20-29(27(23)28)8-10-31(11-9-29)17-21-4-2-3-5-21/h6-7,16,21,25,30,34H,2-5,8-15,17-20H2,1H3/t25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NEXKXEQOOLRNQD-RUZDIDTESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.32060583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H42N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CCN(CC4)CC5CCCC5)C(=O)CN6CCOCC6)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5CCCC5)C(=O)CN6CCOCC6)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.32060583 37 1 1 0 0 0 0 0 1 -1