60193741 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 72 73 74 75 76 16 8 8 7 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 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 31 31 34 34 35 36 36 36 33 34 21 71 32 36 9 13 15 16 17 26 14 20 29 33 35 9 10 11 12 37 38 14 19 16 39 40 17 41 42 14 21 43 18 44 45 46 47 48 49 22 23 50 20 28 30 51 52 24 53 54 25 55 56 27 57 58 27 59 60 33 61 62 63 64 31 65 66 67 68 32 69 32 70 35 72 73 74 75 76 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 2 1 1 1 2 1 1 1 1 1 13 4 21 14 43 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 65 66 67 68 69 70 71 72 73 74 75 76 9.0422 8.1286 2.411 8.1286 7.2626 5.4503 8.2331 7.2626 8.1286 6.3966 6.3966 8.1286 7.2626 6.3966 8.9946 6.3966 8.1286 9.8606 5.4503 4.8667 7.2626 9.8606 10.7267 10.7267 11.5927 7.2626 11.5927 5.043 5.1397 3.8353 4.014 3.406 8.1286 9.7113 9.2113 2 8.3406 8.7392 6.1845 5.786 8.7392 8.3406 7.7995 9.3932 8.5961 5.786 6.1845 8.3406 8.7392 9.8606 7.0505 6.652 9.2501 9.6486 11.1252 10.3281 10.3281 11.1252 12.2033 11.8048 6.652 7.0505 11.8048 12.2033 5.4128 5.729 4.9471 4.5504 3.4771 3.7635 8.1286 10.3279 9.4634 1.4348 1.7452 2.5652 -2.802 3.7912 0.1576 1.7912 -1.7088 2.096 -4.2033 0.2912 0.7912 0.7912 -0.2088 -0.2088 2.2912 1.7912 2.2912 -1.2088 -1.2088 1.7912 0.4865 1.2912 3.2912 0.7912 2.2912 0.2912 1.7912 -2.7088 0.7912 -0.4655 3.0465 1.1998 -0.5808 0.2575 -3.2088 -3.5452 -4.4112 -0.754 0.2086 0.8989 0.3738 -0.3164 -0.3164 0.3738 2.6012 2.7662 2.7662 -1.1011 -1.7914 -1.7914 -1.1011 2.4112 3.8738 3.1836 0.8989 0.2086 2.7662 2.7662 -0.1837 -0.1837 1.6836 2.3738 -2.6011 -3.2914 0.2086 0.8989 -0.9632 3.2391 3.6358 2.8539 1.7058 -1.1479 4.4112 -3.4804 -4.9776 -0.4991 -1.3192 -1.0088 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 1 1 6 6 7 7 10 10 13 19 19 20 28 30 31 34 33 34 14 20 33 35 14 19 21 20 28 30 31 32 32 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 728 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB000400000000000000000000000000162C000003C788100000000005801FC00001E04000800000F2CE5DE06BEC7F30C1608A4033467440082F8A0712A3848D82C3E6C980E76E2C4B19B94702866C019F8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-2-(cyclohexylmethyl)-7-methoxy-9-methyl-1'-(thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-2-(cyclohexylmethyl)-7-methoxy-9-methyl-1'-(2-thiazolylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>)-2-(cyclohexylmethyl)-7-methoxy-9-methyl-1&apos;-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4&apos;-piperidine]-1-yl]methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-2-(cyclohexylmethyl)-7-methoxy-9-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-2-(cyclohexylmethyl)-7-methoxy-9-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-2-(cyclohexylmethyl)-7-methoxy-9-methyl-1'-(thiazol-2-ylmethyl)spiro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1-yl]methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H40N4O2S/c1-31-24-16-22(35-2)8-9-23(24)27-28(31)25(19-34)33(17-21-6-4-3-5-7-21)20-29(27)10-13-32(14-11-29)18-26-30-12-15-36-26/h8-9,12,15-16,21,25,34H,3-7,10-11,13-14,17-20H2,1-2H3/t25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XKHKGEXEYHPOPX-VWLOTQADSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.28719770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H40N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CCN(CC4)CC5=NC=CS5)CC6CCCCC6)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5=NC=CS5)CC6CCCCC6)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.28719770 36 1 1 0 0 0 0 0 1 -1