60190077 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 75 76 77 78 79 80 81 82 83 84 85 8 8 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 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 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 26 27 27 29 29 30 30 32 32 33 33 34 35 36 36 37 38 38 38 39 40 41 41 41 42 42 42 43 43 43 44 44 44 24 66 28 31 38 34 43 35 44 11 39 13 18 23 19 20 28 17 22 26 28 36 67 40 13 14 15 16 45 46 17 21 19 47 48 20 49 50 18 24 51 52 53 54 55 22 25 27 29 56 57 58 59 30 60 61 62 63 31 64 32 33 31 65 35 68 34 69 37 37 39 40 70 71 72 73 41 42 74 75 76 77 78 79 80 81 82 83 84 85 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 7 24 17 51 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 8.1286 6.3966 2.411 12.4587 10.7267 7.6286 8.1286 7.2626 5.4503 8.1286 8.6286 7.2626 8.1286 6.3966 6.3966 8.1286 6.3966 7.2626 6.3966 8.1286 5.4503 4.8667 8.9946 7.2626 5.043 5.1397 3.8353 7.2626 9.8606 4.014 3.406 9.8606 10.7267 11.5927 10.7267 8.1286 11.5927 2 7.3196 8.9376 6.3685 9.8887 13.3248 11.5927 8.3406 8.7392 6.1845 5.786 8.7392 8.3406 7.7995 5.786 6.1845 8.3406 8.7392 9.3932 8.5961 7.0505 6.652 5.4128 5.729 4.9471 4.5504 3.4771 3.7635 8.1286 8.6655 9.3237 10.7267 12.1296 1.4348 1.7452 2.5652 6.5601 5.7789 6.1769 10.0803 10.4783 9.6971 13.0148 13.8617 13.6348 11.2827 12.1296 11.9027 4.4594 -2.5406 0.8258 2.9594 -0.0406 -5.0794 2.4594 -1.0406 2.7642 -2.5406 -5.0794 0.9594 1.4594 1.4594 0.4594 0.4594 2.4594 2.9594 -0.5406 -0.5406 1.1547 1.9594 2.9594 3.9594 0.2027 3.7147 1.868 -2.0406 2.4594 0.0874 0.9257 1.4594 2.9594 2.4594 0.9594 -3.5406 1.4594 -0.0858 -4.1284 -4.1284 -3.8194 -3.8194 2.4594 -0.5406 0.8768 1.5671 1.042 0.3518 0.3518 1.042 3.2694 -0.4329 -1.1232 -1.1232 -0.4329 3.4344 3.4344 4.542 3.8518 -0.2949 3.9073 4.304 3.5221 2.374 -0.4797 5.0794 -2.2306 1.1494 3.5794 1.1494 0.1691 -0.651 -0.3406 -3.2297 -3.6278 -4.409 -4.409 -3.6278 -3.2297 1.9225 2.1494 2.9964 -1.0775 -0.8506 -0.0036 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 11 14 14 18 21 21 22 25 27 29 29 30 32 33 34 35 36 36 11 39 17 22 40 17 21 24 22 25 27 30 31 32 33 31 35 34 37 37 39 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 970 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB800000000000000000000000000000162C000003C788100000000005801FC00001E00140800000E2CE19E0633C6F3DC1600A903A472560082882025322028D821BF7CDA8E77FAC4B1BB9471A86FC69FD8E967B0F0FF0FA000010A000200004000021400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>)-2-[(3,5-dimethoxyphenyl)methyl]-<I>N</I>-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-2-(3,5-dimethoxybenzyl)-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1'-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H41N5O6/c1-20-30(21(2)44-35-20)34-32(40)37-11-9-33(10-12-37)19-38(17-22-13-24(42-5)15-25(14-22)43-6)28(18-39)31-29(33)26-8-7-23(41-4)16-27(26)36(31)3/h7-8,13-16,28,39H,9-12,17-19H2,1-6H3,(H,34,40)/t28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AXFMTINWSJJMCX-NDEPHWFRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.30568404 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H41N5O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN(C(C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6=CC(=CC(=C6)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6=CC(=CC(=C6)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.30568404 44 1 1 0 0 0 0 0 1 -1