72678277 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 8 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 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 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 16 17 17 17 18 19 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 31 31 31 32 32 32 33 33 33 20 60 16 19 30 33 9 10 19 11 13 16 14 18 41 9 10 11 12 34 35 36 37 38 39 14 15 14 20 40 18 23 17 21 22 42 27 24 43 44 25 45 46 26 47 48 29 49 31 50 51 28 52 53 28 54 55 30 58 56 57 30 59 32 61 62 63 64 65 66 67 68 1 1 2 2 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 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 6 14 20 40 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 6.3966 8.9946 6.3966 2.411 7.2626 8.1286 5.4503 7.2626 6.5555 7.9697 8.1286 6.3966 7.2626 6.3966 5.4503 8.9946 9.8606 4.8667 7.2626 7.2626 9.8606 10.7267 5.043 8.1286 10.7267 11.5927 3.8353 11.5927 4.014 3.406 8.1286 8.9946 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 5.2577 9.3237 7.8732 7.4746 9.2501 9.6486 11.1252 10.3281 5.4128 8.7392 8.3406 10.3281 11.1252 12.2033 11.8048 11.8048 12.2033 3.4771 3.7635 6.3966 7.518 7.9166 8.6846 9.5316 9.3046 1.4348 1.7452 2.5652 3.6471 3.1471 -2.7671 0.0135 -1.2671 1.6471 1.9518 0.1471 -0.56 -0.56 0.6471 0.6471 2.1471 1.6471 0.3424 2.1471 1.6471 1.1471 -2.2671 3.1471 0.6471 2.1471 -0.6096 -2.7671 0.1471 1.6471 1.0556 0.6471 -0.7249 0.1134 -3.7671 -4.2671 -0.8981 -0.1216 -0.9984 -0.9984 -0.1216 0.0645 0.7548 2.4571 2.5412 1.3371 3.0394 3.7297 0.7548 0.0645 2.6221 2.6221 -1.1073 -2.8748 -2.1845 -0.3278 -0.3278 1.5394 2.2297 0.0645 0.7548 1.5617 -1.292 4.2671 -3.6594 -4.3497 -4.804 -4.5771 -3.7302 -0.6432 -1.4633 -1.1529 8 8 8 8 3 8 8 8 8 8 8 7 7 12 12 13 15 15 18 23 27 29 14 18 14 15 20 18 23 27 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 733 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000005801600000003C608000000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122200899213E6C980E76F2C4F19B94702866D619D8E80798D8F38FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(cyclohexanecarbonyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[cyclohexyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(cyclohexanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;-yl]butan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(cyclohexanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-cyclohexylcarbonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(cyclohexanecarbonyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]butan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H35N3O4/c1-3-7-22(31)28-14-26(15-28)16-29(25(32)17-8-5-4-6-9-17)21(13-30)24-23(26)19-11-10-18(33-2)12-20(19)27-24/h10-12,17,21,27,30H,3-9,13-16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DTEFZNXJXZFLDM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.26275661 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H35N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.26275661 33 1 0 1 0 0 0 0 1 -1