60194002 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 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 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 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 22 23 24 24 25 25 25 26 26 28 28 28 29 29 30 30 30 31 31 32 32 33 33 33 34 34 35 35 36 19 60 20 23 27 33 10 14 20 15 16 23 13 18 22 9 10 11 12 13 17 37 38 15 39 40 16 41 42 14 19 43 44 45 46 47 18 21 24 48 49 25 26 50 51 52 53 28 27 54 29 55 56 27 57 30 58 59 31 32 61 62 63 34 64 35 65 66 67 68 36 69 36 70 71 1 1 2 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 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 14 5 19 13 43 2 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 6.3966 8.9946 6.3966 2.411 8.1286 7.2626 5.4503 7.2626 6.3966 8.1286 8.1286 6.3966 6.3966 7.2626 8.1286 6.3966 5.4503 4.8667 7.2626 8.9946 5.043 5.1397 7.2626 3.8353 9.8606 4.014 3.406 8.1286 10.7267 8.1286 10.7267 11.5927 2 11.5927 12.4587 12.4587 8.3406 8.7392 8.7392 8.3406 6.1845 5.786 7.7995 8.3406 8.7392 5.786 6.1845 7.8732 7.4746 5.4128 5.729 4.9471 4.5504 3.4771 9.4621 10.2592 3.7635 8.7392 8.3406 6.3966 7.5086 8.1286 8.7486 10.1897 11.5927 1.4348 1.7452 2.5652 11.5927 12.9957 12.9957 3.69 3.19 -3.31 0.0564 1.69 -1.81 1.9947 0.19 0.69 0.69 -0.31 -0.31 1.69 2.19 -1.31 -1.31 0.3853 1.19 3.19 2.19 -0.5667 2.9452 -2.81 1.0986 1.69 -0.682 0.1562 -3.31 2.19 -4.31 3.19 1.69 -0.8552 3.69 2.19 3.19 0.1074 0.7977 -0.4177 0.2726 0.2726 -0.4177 2.5 -1.8926 -1.2023 -1.2023 -1.8926 3.0823 3.7726 -1.0644 3.1379 3.5346 2.7526 1.6046 1.215 1.215 -1.2491 -3.4177 -2.7274 4.31 -4.31 -4.93 -4.31 3.5 1.07 -0.6004 -1.4204 -1.11 4.31 1.88 3.5 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 14 17 17 18 21 24 26 29 29 31 32 34 35 13 18 13 17 19 18 21 24 26 27 27 31 32 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 791 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001600000003C788100000000005801F400001E00000800000E2CE19E0632C6F30C1600A8032572540082882021222008D8213E6C980E76F2C4B59B94702866C619D8E80798D8F38FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-phenylacetyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(1-oxo-2-phenylethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1<I>R</I>)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-phenylacetyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-phenylacetyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-phenylethanoyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1R)-7-methoxy-9-methyl-1-methylol-2-(2-phenylacetyl)spiro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1'-yl]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H35N3O4/c1-4-25(34)31-14-12-29(13-15-31)19-32(26(35)16-20-8-6-5-7-9-20)24(18-33)28-27(29)22-11-10-21(36-3)17-23(22)30(28)2/h5-11,17,24,33H,4,12-16,18-19H2,1-3H3/t24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BPKYTOXEFAPOSD-DEOSSOPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.26275661 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H35N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=C5 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 2021.05.07 489.26275661 36 1 1 0 0 0 0 0 1 -1