60194011 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 27 27 27 14 22 51 26 27 8 9 14 11 13 35 12 19 41 8 9 10 11 30 31 28 29 12 16 32 33 13 22 34 15 17 18 36 19 23 20 37 38 21 39 40 24 21 42 43 44 45 46 47 25 48 26 49 26 50 52 53 54 2 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 13 5 12 22 34 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 6.3966 8.1286 2.411 7.2626 8.1286 5.4503 7.2626 6.5555 7.9697 6.3966 8.1286 6.3966 7.2626 7.2626 8.1286 5.4503 8.2331 9.0422 4.8667 9.2113 9.7113 7.2626 5.043 3.8353 4.014 3.406 2 8.4081 8.4081 6.1171 6.1171 8.3406 8.7392 7.7995 8.6655 8.161 7.6131 8.1683 9.5437 8.7322 5.2577 9.0197 9.7777 10.2129 10.1261 7.0505 6.652 5.4128 3.4771 3.7635 8.1286 1.4348 1.7452 2.5652 -2.9159 3.4983 -0.1353 -1.4159 1.4983 1.8031 -0.0017 -0.7088 -0.7088 0.4983 0.4983 1.4983 1.9983 -2.4159 -2.9159 0.1936 -3.9104 -2.5092 0.9983 -4.1183 -3.2523 2.9983 -0.7584 0.9069 -0.8737 -0.0354 -1.0469 -1.1472 -0.2704 -0.2704 -1.1472 -0.0843 0.606 2.3083 1.8083 -2.2967 -3.9104 -4.527 -2.1447 -1.9722 2.3924 -4.708 -4.3705 -3.6167 -2.7916 3.5809 2.8907 -1.256 1.413 -1.4408 4.1183 -0.792 -1.6121 -1.3017 8 8 8 8 5 8 8 8 8 8 8 6 6 10 10 13 16 16 19 23 24 25 12 19 12 16 22 19 23 24 25 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E07B30000000000000000000000000005801E20000003C400000000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122200899A13E6C980E76F2C4F19B94702866D619D8E80798D8F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopentyl-[(1S)-7-methoxy-1-methylol-spiro[1,2,3,9-tetrahydro-$b-carboline-4,3'-azetidine]-1'-yl]methanone InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C21H27N3O3/c1-27-14-6-7-15-16(8-14)23-19-17(9-25)22-10-21(18(15)19)11-24(12-21)20(26)13-4-2-3-5-13/h6-8,13,17,22-23,25H,2-5,9-12H2,1H3/t17-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 PYVDFQKEMJYAHM-QGZVFWFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 369.205242 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C21H27N3O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 369.45738 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CN(C4)C(=O)C5CCCC5)CO SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CN(C4)C(=O)C5CCCC5)CO Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 77.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 369.205242 27 1 1 0 0 0 0 0 1 1