60194012 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 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 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 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 29 29 29 23 61 28 29 11 12 15 10 14 44 13 20 25 7 8 9 10 11 32 33 12 30 31 13 17 34 35 38 39 36 37 14 23 40 16 42 43 18 19 41 20 24 21 45 46 22 47 48 26 22 50 51 49 52 53 54 27 55 56 57 58 28 59 28 60 62 63 64 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 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 1 1 1 2 1 1 1 1 1 1 14 4 23 13 40 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 8.1286 2.411 7.2626 8.1286 5.4503 7.2626 6.3966 8.1286 6.3966 8.1286 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 5.1397 3.8353 4.014 3.406 2 8.7392 8.3406 6.1845 5.786 8.3406 8.7392 8.3406 8.7392 5.786 6.1845 7.7995 8.161 6.652 7.0505 8.6655 7.6131 8.1683 9.5437 8.7322 10.2129 9.0197 9.7777 10.1261 7.0505 6.652 5.4128 5.729 4.9471 4.5504 3.4771 3.7635 8.1286 1.4348 1.7452 2.5652 3.7912 0.1576 -1.7088 1.7912 2.096 0.2912 -0.2088 -0.2088 0.7912 0.7912 -1.2088 -1.2088 1.7912 2.2912 -2.7088 -3.2088 0.4865 -4.2033 -2.802 1.2912 -4.4112 -3.5452 3.2912 -0.4655 3.0465 1.1998 -0.5808 0.2575 -0.754 -0.3164 0.3738 0.3738 -0.3164 0.2086 0.8989 -1.7914 -1.1011 -1.1011 -1.7914 2.6012 -2.5896 -2.6011 -3.2914 2.1012 -4.2033 -4.8199 -2.4376 -2.2651 -3.9096 -5.0009 -4.6634 -3.0844 3.8738 3.1836 -0.9632 3.2391 3.6358 2.8539 1.7058 -1.1479 4.4112 -0.4991 -1.3192 -1.0088 8 8 8 8 6 8 8 8 8 8 8 5 5 9 9 14 17 17 20 24 26 27 13 20 13 17 23 20 24 26 27 28 28 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 558 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371F07B30000000000000000000000000000001E20000003C588000000000005801F000001E00100800000F2CE19E0632C6F3CC1600A0032462440082882021222008D8A03E6C980E76E2C4B19B94702866D019D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-1'-(cyclopentylmethyl)-7-methoxy-9-methyl-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-1'-(cyclopentylmethyl)-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-1'-(cyclopentylmethyl)-7-methoxy-9-methylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-1'-(cyclopentylmethyl)-7-methoxy-9-methyl-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-1'-(cyclopentylmethyl)-7-methoxy-9-methyl-spiro[2,3-dihydro-1H-$b-carboline-4,4'-piperidine]-1-yl]methanol InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C24H35N3O2/c1-26-21-13-18(29-2)7-8-19(21)22-23(26)20(15-28)25-16-24(22)9-11-27(12-10-24)14-17-5-3-4-6-17/h7-8,13,17,20,25,28H,3-6,9-12,14-16H2,1-2H3/t20-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 RMHFYAWCYAVNOG-FQEVSTJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 397.272927 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C24H35N3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 397.5536 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CN1C2=C(C=CC(=C2)OC)C3=C1C(NCC34CCN(CC4)CC5CCCC5)CO SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)CC5CCCC5)CO Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 49.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 397.272927 29 1 1 0 0 0 0 0 1 1