60187344 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 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 2 3 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 13 13 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 31 32 32 33 33 35 35 36 36 37 37 37 38 39 39 39 20 59 22 26 37 34 39 9 13 18 15 16 22 14 19 51 9 10 11 12 40 41 14 17 15 42 43 16 44 45 14 20 46 47 48 49 50 19 21 24 52 53 23 54 55 25 56 27 26 57 28 29 26 58 30 31 32 60 33 61 35 62 36 63 34 64 34 65 38 66 38 67 68 69 70 71 72 73 74 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 13 5 20 14 46 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 8.3015 6.5695 2.584 12.6316 8.3015 7.4355 5.6232 7.4355 8.3015 6.5695 6.5695 8.3015 7.4355 6.5695 6.5695 8.3015 5.6232 9.1675 5.0396 7.4355 5.2159 7.4355 4.0082 10.0336 4.1869 3.579 8.3015 10.8996 10.0336 9.1675 8.3015 11.7656 10.8996 11.7656 10.0336 9.1675 2 10.0336 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 9.1675 7.7646 12.3026 10.8996 10.5705 9.1675 2.5033 1.6379 1.4967 10.5705 13.8077 14.0346 13.1877 3.94 -3.06 0.3064 0.44 1.94 -1.56 2.2447 0.44 0.94 0.94 -0.06 -0.06 2.44 1.94 -1.06 -1.06 0.6353 2.44 1.44 3.44 -0.3167 -2.56 1.3486 1.94 -0.432 0.4062 -3.06 2.44 0.94 -2.56 -4.06 1.94 0.44 0.94 -3.06 -4.56 1.1182 -4.06 0.94 0.3574 1.0477 0.5226 -0.1677 -0.1677 0.5226 2.75 -0.9523 -1.6426 -1.6426 -0.9523 2.834 2.915 2.915 4.0226 3.3323 -0.8144 1.8546 -0.9991 4.56 3.06 0.63 -1.94 -4.37 2.25 -0.18 -2.75 -5.18 1.4802 1.6215 0.7561 -4.37 0.4031 1.25 1.4769 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 13 17 17 19 21 23 24 24 25 27 27 28 29 30 31 32 33 35 36 14 19 14 17 20 19 21 23 25 26 28 29 26 30 31 32 33 35 36 34 34 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 818 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 00000371F07F38000000000000000000000000000001600000003C78C102000000005801F400001E00100800000E2CE19E0632C6F3C99600A803257254008288202522200899213E6CD80E76F2C4B59B94712866D619D8E98798D8F38FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-7-methoxy-1-methylol-2-p-anisyl-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-yl]-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H35N3O4/c1-38-24-10-8-22(9-11-24)19-35-21-32(14-16-34(17-15-32)31(37)23-6-4-3-5-7-23)29-26-13-12-25(39-2)18-27(26)33-30(29)28(35)20-36/h3-13,18,28,33,36H,14-17,19-21H2,1-2H3/t28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FZBWYXDJFFMPIY-NDEPHWFRSA-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 2021.05.07 525.26275661 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H35N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CN2CC3(CCN(CC3)C(=O)C4=CC=CC=C4)C5=C(C2CO)NC6=C5C=CC(=C6)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CN2CC3(CCN(CC3)C(=O)C4=CC=CC=C4)C5=C([C@@H]2CO)NC6=C5C=CC(=C6)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.26275661 39 1 1 0 0 0 0 0 1 -1