60193895 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 12 12 14 14 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 16 21 51 26 27 8 9 20 10 12 16 13 19 23 8 9 10 11 28 29 30 31 32 33 13 15 13 21 34 16 17 18 35 19 22 18 36 37 38 39 24 40 41 42 43 44 25 45 46 47 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 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 12 5 13 21 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 8.9946 6.3966 2.411 7.2626 8.1286 5.4503 7.2626 6.5555 7.9697 8.1286 6.3966 7.2626 6.3966 9.8606 5.4503 8.9946 10.3607 10.8607 4.8667 7.2626 7.2626 5.043 5.1397 3.8353 4.014 3.406 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 10.0211 9.8857 10.8356 11.4433 10.9683 6.6426 7.2626 7.8826 7.8732 7.4746 5.4128 5.729 4.9471 4.5504 3.4771 3.7635 6.3966 1.4348 1.7452 2.5652 2.1471 2.6471 -0.9865 -2.2671 0.6471 0.9518 -0.8529 -1.56 -1.56 -0.3529 -0.3529 1.1471 0.6471 0.6471 -0.6576 1.1471 -0.2189 0.6471 0.1471 -3.2671 2.1471 -1.6096 1.9024 0.0557 -1.7249 -0.8866 -1.8981 -1.1216 -1.9984 -1.9984 -1.1216 -0.9355 -0.2452 1.4571 1.246 -0.6174 -0.6174 0.4351 1.2577 -3.2671 -3.8871 -3.2671 2.0394 2.7297 -2.1073 2.095 2.4917 1.7098 0.5617 -2.292 3.2671 -1.6432 -2.4633 -2.1529 8 8 8 8 5 8 8 8 8 8 8 6 6 11 11 12 15 15 19 22 24 25 13 19 13 15 21 19 22 24 25 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 604 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 1 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 00000371E07B30000000000000000000000018005801600000003C400000000000005801F000001E00000800000F2CE19E0632C6F30C1600A8032572540082882021222008D8213E6C980E76F2C4F19B94702866C619D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1S)-7-methoxy-1',9-dimethyl-1-methylol-spiro[1,3-dihydro-$b-carboline-4,3'-azetidine]-2-yl]methanone InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C21H27N3O3/c1-22-10-21(11-22)12-24(20(26)13-4-5-13)17(9-25)19-18(21)15-7-6-14(27-3)8-16(15)23(19)2/h6-8,13,17,25H,4-5,9-12H2,1-3H3/t17-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 NWBUARKYCBZUDT-QGZVFWFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 0.8 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 CN1CC2(C1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5CC5 SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5CC5 Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 57.9 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