60194026 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 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 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 12 12 13 13 13 15 15 15 15 17 17 18 18 18 19 19 20 21 21 22 23 23 24 24 24 25 25 26 26 28 28 28 29 29 29 30 30 30 16 21 51 22 27 30 9 10 22 11 13 16 14 20 43 9 10 11 12 33 34 31 32 35 36 14 17 14 21 37 16 18 19 38 20 23 19 39 40 41 42 25 44 45 24 26 46 28 47 48 27 49 27 50 29 52 53 54 55 56 57 58 59 2 1 1 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 6 14 21 37 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 8.9946 6.3966 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 8.9946 5.4503 10.3607 10.8607 4.8667 7.2626 7.2626 5.043 8.1286 3.8353 4.014 3.406 8.1286 8.9946 2 8.4081 8.4081 6.1171 6.1171 8.3406 8.7392 7.7995 10.0211 9.8857 10.8356 11.4433 10.9683 5.2577 7.8732 7.4746 5.4128 8.7392 8.3406 3.4771 3.7635 6.3966 7.518 7.9166 8.6846 9.5316 9.3046 1.4348 1.7452 2.5652 3.1471 3.6471 -2.7671 0.0135 -1.2671 1.6471 1.9518 0.1471 -0.56 -0.56 0.6471 0.6471 2.1471 1.6471 1.6471 2.1471 0.3424 0.7811 1.6471 1.1471 3.1471 -2.2671 -0.6096 -2.7671 1.0556 -0.7249 0.1134 -3.7671 -4.2671 -0.8981 -0.9984 -0.1216 -0.1216 -0.9984 0.0645 0.7548 2.4571 2.246 0.3826 0.3826 1.435 2.2577 2.5412 3.0394 3.7297 -1.1073 -2.8748 -2.1845 1.5617 -1.292 4.2671 -3.6594 -4.3497 -4.804 -4.5771 -3.7302 -0.6432 -1.4633 -1.1529 8 8 8 8 5 8 8 8 8 8 8 7 7 12 12 13 17 17 20 23 25 26 14 20 14 17 21 20 23 25 26 27 27 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 690 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E07B38000000000000000000000018005801600000003C400000000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122200899213E6C980E76F2C4F19B94702866D619D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 1-[(1S)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 1-[(1S)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 1-[(1S)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 1-[(1S)-2-cyclopropylcarbonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 1-[(1S)-2-(cyclopropanecarbonyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-$b-carboline-4,3'-azetidine]-1'-yl]butan-1-one InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C23H29N3O4/c1-3-4-19(28)25-11-23(12-25)13-26(22(29)14-5-6-14)18(10-27)21-20(23)16-8-7-15(30-2)9-17(16)24-21/h7-9,14,18,24,27H,3-6,10-13H2,1-2H3/t18-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 KFMFMZKYKSEOTI-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 411.215806 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C23H29N3O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 411.49406 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCCC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CC5 SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CCCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CC5 Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 85.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 411.215806 30 1 1 0 0 0 0 0 1 1