60187944 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 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 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 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 14 15 15 17 17 17 18 18 19 19 20 21 21 22 23 23 24 24 24 25 25 26 26 27 27 27 29 29 29 16 21 53 22 28 29 9 10 16 12 15 22 13 20 24 9 10 11 12 30 31 32 33 13 19 34 35 15 16 17 18 36 21 37 18 38 39 40 41 20 23 25 42 43 27 26 44 45 46 47 28 48 28 49 50 51 52 54 55 56 2 1 1 2 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 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 15 6 13 21 37 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 6.3966 6.3966 8.9946 2.411 7.2626 8.1286 5.4503 7.2626 6.5555 7.9697 6.3966 8.1286 6.3966 8.1286 7.2626 7.2626 8.6286 9.1286 5.4503 4.8667 7.2626 8.9946 5.043 5.1397 3.8353 4.014 9.8606 3.406 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 8.2891 7.7995 8.1537 9.1036 9.7112 9.2363 7.8732 7.4746 5.4128 5.729 4.9471 4.5504 3.4771 3.7635 9.5506 10.3976 10.1707 6.3966 1.4348 1.7452 2.5652 -3.0841 3.3301 2.8301 -0.3035 -1.5841 1.3301 1.6348 -0.1699 -0.877 -0.877 0.3301 0.3301 1.3301 -3.0841 1.8301 -2.5841 -3.9501 -3.0841 0.0254 0.8301 2.8301 1.8301 -0.9266 2.5854 0.7387 -1.0419 1.3301 -0.2036 -1.2151 -0.4386 -1.3154 -1.3154 -0.4386 -0.2525 0.4378 -2.4852 2.1401 -4.3486 -4.3486 -3.2962 -2.4735 2.7225 3.4127 -1.4242 2.778 3.1747 2.3928 1.2448 -1.609 0.7932 1.0201 1.8671 3.9501 -0.9602 -1.7803 -1.4699 8 8 8 8 5 8 8 8 8 8 8 7 7 11 11 15 19 19 20 23 25 26 13 20 13 19 21 20 23 25 26 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 690 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000018005801600000003C400000000000005801F000001E00000800000F2CE19E0632C6F30C1600A8032572540082882021222008D8213E6C980E76F2C4F19B94702866C619D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-(cyclopropanecarbonyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1<I>S</I>)-1&apos;-(cyclopropanecarbonyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&apos;-azetidine]-2-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-(cyclopropanecarbonyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-cyclopropylcarbonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-(cyclopropanecarbonyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-2-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N3O4/c1-13(27)25-12-22(10-24(11-22)21(28)14-4-5-14)19-16-7-6-15(29-3)8-17(16)23(2)20(19)18(25)9-26/h6-8,14,18,26H,4-5,9-12H2,1-3H3/t18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MYYJMBIDNXNFGM-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.20015635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CC2(CN(C2)C(=O)C3CC3)C4=C(C1CO)N(C5=C4C=CC(=C5)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CC2(CN(C2)C(=O)C3CC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.20015635 29 1 1 0 0 0 0 0 1 -1