60192435 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 16 8 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 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 2 2 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 38 39 39 39 40 40 40 41 41 41 3 4 8 26 22 61 28 39 37 41 11 15 20 17 18 16 21 53 11 12 13 14 42 43 17 44 45 18 46 47 16 19 16 22 48 49 50 51 52 21 23 25 54 55 24 56 57 27 58 28 59 29 30 31 32 28 60 33 62 34 63 35 64 36 65 37 66 37 67 38 68 38 69 40 70 71 72 73 74 75 76 77 78 2 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 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 15 7 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 74 75 76 77 78 7.4355 8.3015 8.4355 6.4355 2.584 12.6316 8.3015 7.4355 5.6232 7.4355 8.3015 6.5695 8.3015 6.5695 7.4355 6.5695 6.5695 8.3015 5.6232 9.1675 5.0396 7.4355 5.2159 4.0082 10.0336 7.4355 4.1869 3.579 10.8996 10.0336 6.5695 8.3015 11.7656 10.8996 6.5695 8.3015 11.7656 7.4355 2 7.4355 13.4977 8.5136 8.9121 6.3574 5.9589 8.9121 8.5136 7.9724 5.9589 6.3574 8.5136 8.9121 5.4306 9.5661 8.769 7.2234 6.8249 5.5857 3.6501 3.9364 8.3015 10.8996 9.4966 6.0325 8.8384 12.3026 10.8996 6.0325 8.8384 2.5033 1.6379 1.4967 6.8155 7.4355 8.0555 13.8077 14.0346 13.1877 -1.56 4.94 -1.56 -1.56 1.3064 1.44 2.94 -0.56 3.2447 1.44 1.94 0.94 0.94 1.94 3.44 2.94 -0.06 -0.06 1.6353 3.44 2.44 4.44 0.6833 2.3486 2.94 -2.56 0.568 1.4062 3.44 1.94 -3.06 -3.06 2.94 1.44 -4.06 -4.06 1.94 -4.56 2.1182 -5.56 1.94 1.3574 2.0477 1.5226 0.8323 0.8323 1.5226 3.75 0.0477 -0.6426 -0.6426 0.0477 3.834 3.915 3.915 5.0226 4.3323 0.1856 2.8546 0.0009 5.56 4.06 1.63 -2.75 -2.75 3.25 0.82 -4.37 -4.37 2.4802 2.6215 1.7561 -5.56 -6.18 -5.56 1.4031 2.25 2.4769 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 14 15 19 19 21 23 24 25 25 26 26 27 29 30 31 32 33 34 35 36 16 21 16 19 22 21 23 24 27 28 29 30 31 32 28 33 34 35 36 37 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 966 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371F07F38004000000000000000000000000001600000003C78C102000000005801F400001E04104800000E2CE1DE0632C7F3C99602A00324624470C288302122200899383E6C980E76E2C4B19B94702866D019D8E80790D0F30FB0000002000200006000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-(p-tolylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>S</I>)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1&apos;-(4-methylphenyl)sulfonylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1-yl]methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-7-methoxy-2-p-anisyl-1'-tosyl-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1-yl]methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H37N3O5S/c1-22-4-11-26(12-5-22)41(37,38)35-16-14-32(15-17-35)21-34(19-23-6-8-24(39-2)9-7-23)29(20-36)31-30(32)27-13-10-25(40-3)18-28(27)33-31/h4-13,18,29,33,36H,14-17,19-21H2,1-3H3/t29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DUPNGABRXASNLM-GDLZYMKVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 575.24539246 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H37N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 575.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN(C(C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC=C(C=C6)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC=C(C=C6)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 575.24539246 41 1 1 0 0 0 0 0 1 -1