60190498 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 9 8 8 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 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 22 24 24 26 26 27 27 29 29 30 30 31 31 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 39 41 40 22 60 23 25 28 33 13 17 23 18 19 25 16 21 53 23 29 59 25 30 61 12 13 14 15 16 20 42 43 18 44 45 19 46 47 17 22 48 49 50 51 52 21 24 26 54 55 27 56 28 57 28 58 31 32 34 35 36 62 37 63 64 65 66 38 67 39 68 40 69 40 70 41 71 41 72 73 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 17 6 16 22 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 13.3248 6.3966 8.9946 6.3966 2.411 8.1286 7.2626 5.4503 9.8606 8.1286 7.2626 6.3966 8.1286 6.3966 8.1286 6.3966 7.2626 6.3966 8.1286 5.4503 4.8667 7.2626 8.9946 5.043 7.2626 3.8353 4.014 3.406 10.7267 8.1286 11.5927 10.7267 2 8.9946 7.2626 12.4587 11.5927 8.9946 7.2626 12.4587 8.1286 8.3406 8.7392 6.1845 5.786 8.7392 8.3406 7.7995 5.786 6.1845 8.3406 8.7392 5.2577 7.8732 7.4746 5.4128 3.4771 3.7635 9.8606 6.3966 8.6655 11.5927 10.1897 1.4348 1.7452 2.5652 9.5316 6.7256 12.9957 11.5927 9.5316 6.7256 8.1286 4.69 4.69 4.19 -2.31 1.0564 2.69 -0.81 2.9947 2.69 -2.31 1.19 1.69 1.69 0.69 0.69 2.69 3.19 -0.31 -0.31 1.3853 2.19 4.19 3.19 0.4333 -1.81 2.0986 0.318 1.1562 3.19 -3.31 2.69 4.19 0.1448 -3.81 -3.81 3.19 4.69 -4.81 -4.81 4.19 -5.31 1.1074 1.7977 1.2726 0.5823 0.5823 1.2726 3.5 -0.2023 -0.8926 -0.8926 -0.2023 3.584 4.0823 4.7726 -0.0644 2.6046 -0.2491 2.07 5.31 -2 2.07 4.5 0.3996 -0.4204 -0.11 -3.5 -3.5 2.88 5.31 -5.12 -5.12 -5.93 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 17 20 20 21 24 26 27 29 29 30 30 31 32 34 35 36 37 38 39 16 21 16 20 22 21 24 26 27 28 28 31 32 34 35 36 37 38 39 40 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 918 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07BB9000000000000000000000000000001600000003C78C102000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803246254008288202122200899203E6C988E76E2C4B19B9470286ED61BD8E82790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1'-phenyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1'-phenylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>)-2-<I>N</I>-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1-<I>N</I>&apos;-phenylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;,2-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1-N'-phenylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1'-phenyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N'-(4-fluorophenyl)-7-methoxy-1-methylol-N-phenyl-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1',2-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H32FN5O4/c1-41-23-11-12-24-25(17-23)35-28-26(18-38)37(30(40)34-22-9-7-20(32)8-10-22)19-31(27(24)28)13-15-36(16-14-31)29(39)33-21-5-3-2-4-6-21/h2-12,17,26,35,38H,13-16,18-19H2,1H3,(H,33,39)(H,34,40)/t26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UWGQQLKVSXXWKW-AREMUKBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.24383268 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H32FN5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.6 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)C(=O)NC5=CC=CC=C5)C(=O)NC6=CC=C(C=C6)F)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)C(=O)NC5=CC=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.24383268 41 1 1 0 0 0 0 0 1 -1