72678342 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 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 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 18 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 29 29 29 30 30 32 32 32 33 33 33 34 34 34 19 21 63 27 31 34 9 13 19 15 16 27 14 20 47 9 10 11 12 35 36 14 17 15 37 38 16 39 40 14 21 41 42 43 44 45 20 26 19 22 23 46 28 48 49 24 50 51 25 52 53 25 54 55 56 57 30 58 29 31 59 32 60 61 31 62 33 64 65 66 67 68 69 70 71 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 5 14 21 41 3 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 8.9946 6.3966 6.3966 2.411 8.1286 7.2626 5.4503 7.2626 8.1286 6.3966 6.3966 8.1286 7.2626 6.3966 6.3966 8.1286 5.4503 9.8606 8.9946 4.8667 7.2626 9.9652 10.7742 10.9433 11.4433 5.043 7.2626 3.8353 8.1286 4.014 3.406 8.1286 8.9946 2 8.3406 8.7392 6.1845 5.786 8.7392 8.3406 7.7995 5.786 6.1845 8.3406 8.7392 9.8931 5.2577 7.8732 7.4746 9.3452 9.9004 11.2758 10.4642 10.7517 11.5097 11.9449 11.8582 5.4128 3.4771 8.7392 8.3406 3.7635 6.3966 7.518 7.9166 8.6846 9.5316 9.3046 1.4348 1.7452 2.5652 3.44 3.94 -3.06 0.3064 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 1.94 2.44 1.44 3.44 0.9455 2.3467 0.7376 1.6036 -0.3167 -2.56 1.3486 -3.06 -0.432 0.4062 -4.06 -4.56 -0.6052 0.3574 1.0477 0.5226 -0.1677 -0.1677 0.5226 2.75 -0.9523 -1.6426 -1.6426 -0.9523 2.5591 2.834 3.3323 4.0226 0.9455 0.3289 2.7112 2.8837 0.1479 0.4854 1.2392 2.0643 -0.8144 1.8546 -3.1677 -2.4774 -0.9991 4.56 -3.9523 -4.6426 -5.0969 -4.87 -4.0231 -0.3504 -1.1704 -0.86 8 8 8 8 3 8 8 8 8 8 8 7 7 10 10 13 17 17 20 26 28 30 14 20 14 17 21 20 26 28 30 31 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 746 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 2 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 00000371F07B38000000000000000000000000000001E20000003C588000000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122200899213E6C980E76F2C4B19B94702866D619D8E80798D8F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(cyclopentanecarbonyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(cyclopentanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]butan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(cyclopentanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-cyclopentylcarbonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(cyclopentanecarbonyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-yl]butan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H37N3O4/c1-3-6-23(32)29-13-11-27(12-14-29)17-30(26(33)18-7-4-5-8-18)22(16-31)25-24(27)20-10-9-19(34-2)15-21(20)28-25/h9-10,15,18,22,28,31H,3-8,11-14,16-17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LRWQGMFHTQRSNA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.27840667 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H37N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.27840667 34 1 0 1 0 0 0 0 1 -1