72675002 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 8 8 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 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 2 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 33 33 34 34 35 35 36 36 37 37 37 18 21 67 20 33 34 35 36 32 37 11 12 18 13 16 20 15 19 25 11 12 13 14 38 39 40 41 42 43 15 17 16 21 44 19 24 22 28 23 45 46 26 27 47 29 30 48 31 49 50 51 52 33 53 54 34 55 56 32 57 35 58 59 36 60 61 32 62 63 64 65 66 68 69 70 71 72 73 74 2 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 2 1 1 1 1 2 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 1 1 1 1 1 1 16 8 15 21 44 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 6.3966 6.3966 8.9946 9.8606 11.5927 2.411 7.2626 8.1286 5.4503 7.2626 6.5555 7.9697 8.1286 6.3966 6.3966 7.2626 5.4503 7.2626 4.8667 8.9946 7.2626 8.1286 9.8606 5.043 5.1397 8.9946 8.1286 3.8353 9.8606 10.7267 4.014 3.406 9.8606 8.9946 10.7267 11.5927 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 7.8732 7.4746 7.5917 9.3237 5.4128 5.729 4.9471 4.5504 9.3932 8.5961 7.518 7.9166 3.4771 9.2501 9.6486 11.1252 10.3281 3.7635 10.4712 10.0727 8.5961 9.3932 6.3966 10.3281 11.1252 12.2033 11.8048 1.4348 1.7452 2.5652 -2.7671 3.6471 3.1471 -3.7671 0.6471 0.0135 -1.2671 1.6471 1.9518 0.1471 -0.56 -0.56 0.6471 0.6471 1.6471 2.1471 0.3424 -2.2671 1.1471 2.1471 3.1471 -2.7671 1.6471 -0.6096 2.9024 -2.2671 -3.7671 1.0556 0.6471 2.1471 -0.7249 0.1134 -2.7671 -4.2671 0.1471 1.6471 -0.8981 -0.1216 -0.9984 -0.9984 -0.1216 0.0645 0.7548 2.4571 3.0394 3.7297 -3.0771 1.3371 -1.1073 3.095 3.4917 2.7098 -1.7922 -1.7922 -3.6594 -4.3497 1.5617 0.7548 0.0645 2.6221 2.6221 -1.292 -2.8748 -2.1845 -4.742 -4.742 4.2671 -0.3278 -0.3278 1.5394 2.2297 -0.6432 -1.4633 -1.1529 8 8 8 8 3 8 8 8 8 8 8 9 9 14 14 16 17 17 19 24 28 31 15 19 15 17 21 19 24 28 31 32 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 853 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000005801600000003C489100000000005801F000001E00000800000F2CE19E0632C6F30C1600A8032572540082882021222008D8213E6C980E76F2C4F19B96702866C619D8E807B2D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(hydroxymethyl)-7-methoxy-9-methyl-2-(tetrahydropyran-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-tetrahydropyran-4-yl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(hydroxymethyl)-7-methoxy-9-methyl-2-[4-oxanyl(oxo)methyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(4-oxanyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(hydroxymethyl)-7-methoxy-9-methyl-2-(oxane-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-(oxan-4-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(hydroxymethyl)-7-methoxy-9-methyl-2-(oxane-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-(oxan-4-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(hydroxymethyl)-7-methoxy-9-methyl-2-(oxan-4-ylcarbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-(oxan-4-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-methoxy-9-methyl-1-methylol-2-(tetrahydropyran-4-carbonyl)spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-1'-yl]-tetrahydropyran-4-yl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H37N3O6/c1-29-22-13-20(35-2)3-4-21(22)24-25(29)23(14-32)31(27(34)19-7-11-37-12-8-19)17-28(24)15-30(16-28)26(33)18-5-9-36-10-6-18/h3-4,13,18-19,23,32H,5-12,14-17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ISPHHJCZTBNNOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.26823591 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H37N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)C(=O)C5CCOCC5)C(=O)C6CCOCC6)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)C(=O)C5CCOCC5)C(=O)C6CCOCC6)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.26823591 37 1 0 1 0 0 0 0 1 -1