60190394 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 19 57 21 27 35 11 13 21 15 16 20 14 18 47 24 30 31 9 10 11 12 15 36 37 16 38 39 40 41 14 17 14 19 42 43 44 45 46 18 22 23 48 49 25 50 51 24 26 52 27 53 54 55 28 29 27 56 32 58 33 59 60 61 62 63 64 65 34 66 34 67 68 69 70 71 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 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 13 4 19 14 42 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 2.411 8.1286 7.2626 5.4503 10.7267 7.2626 6.3966 8.1286 8.1286 6.3966 7.2626 6.3966 6.3966 8.1286 5.4503 4.8667 7.2626 7.2626 8.9946 5.043 3.8353 9.8606 8.1286 4.014 3.406 8.9946 8.1286 11.5927 10.7267 9.8606 8.9946 9.8606 2 6.1845 5.786 8.7392 8.3406 8.3406 8.7392 7.7995 5.786 6.1845 8.3406 8.7392 5.2577 7.8732 7.4746 6.652 7.0505 5.4128 3.4771 9.4621 10.2592 3.7635 6.3966 8.9946 7.5917 11.2827 12.1296 11.9027 11.3467 10.7267 10.1067 10.3976 8.9946 10.3976 1.4348 1.7452 2.5652 3.94 3.44 0.3064 1.94 -1.56 2.2447 2.44 0.44 -0.06 -0.06 0.94 0.94 2.44 1.94 -1.06 -1.06 0.6353 1.44 3.44 -2.56 2.44 -0.3167 1.3486 1.94 -3.06 -0.432 0.4062 -2.56 -4.06 1.94 3.44 -3.06 -4.56 -4.06 -0.6052 0.5226 -0.1677 -0.1677 0.5226 0.3574 1.0477 2.75 -0.9523 -1.6426 -1.6426 -0.9523 2.834 3.3323 4.0226 -2.4523 -3.1426 -0.8144 1.8546 1.465 1.465 -0.9991 4.56 -1.94 -4.37 1.4031 1.63 2.4769 3.44 4.06 3.44 -2.75 -5.18 -4.37 -0.3504 -1.1704 -0.86 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 6 6 12 12 13 17 17 18 22 23 25 25 26 28 29 32 33 14 18 14 17 19 18 22 23 26 27 28 29 27 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 719 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003C788100000000005801F400001E00100800000E2CE19E0632C6F3C99600A80325725400828820212220089920BE6C980E76E2C4B1BB94702866D619D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1R)-1'-benzyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(phenylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1<I>R</I>)-1&apos;-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-2-yl]-2-(dimethylamino)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1R)-1'-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(phenylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1R)-1'-benzyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H36N4O3/c1-30(2)17-25(34)32-19-28(11-13-31(14-12-28)16-20-7-5-4-6-8-20)26-22-10-9-21(35-3)15-23(22)29-27(26)24(32)18-33/h4-10,15,24,29,33H,11-14,16-19H2,1-3H3/t24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PQFTYFPHFNPMOE-DEOSSOPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.27874102 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H36N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3)C4=C(C1CO)NC5=C4C=CC(=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.27874102 35 1 1 0 0 0 0 0 1 -1