60193994 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 77 8 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 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 24 24 25 25 26 26 27 27 27 28 29 29 30 30 32 32 33 33 33 34 34 34 35 35 35 23 66 28 31 35 9 13 15 14 22 27 17 18 28 32 33 34 9 10 11 12 36 37 14 19 17 38 39 18 40 41 14 23 42 16 43 44 20 21 45 46 47 48 49 22 26 24 50 51 25 52 53 29 54 55 25 56 57 58 59 30 60 61 62 63 32 31 64 31 65 67 68 69 70 71 72 73 74 75 76 77 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 4 14 23 42 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 8.1286 6.3966 2.411 8.1286 5.4503 7.2626 8.1286 7.2626 8.1286 6.3966 6.3966 8.1286 7.2626 6.3966 8.9946 9.8606 6.3966 8.1286 5.4503 9.9652 10.7742 4.8667 7.2626 10.9433 11.4433 5.043 5.1397 7.2626 3.8353 4.014 3.406 8.1286 8.9946 7.2626 2 8.3406 8.7392 6.1845 5.786 8.7392 8.3406 7.7995 9.3932 8.5961 9.8931 5.786 6.1845 8.3406 8.7392 9.3452 9.9004 11.2758 10.4642 7.0505 6.652 10.7517 11.5097 11.9449 11.8582 5.4128 5.729 4.9471 4.5504 3.4771 3.7635 8.1286 8.7392 8.3406 8.6846 9.5316 9.3046 6.9526 6.7256 7.5726 1.4348 1.7452 2.5652 3.94 -3.06 0.3064 1.94 2.2447 -1.56 -4.06 0.44 0.94 0.94 -0.06 -0.06 2.44 1.94 2.44 1.94 -1.06 -1.06 0.6353 0.9455 2.3467 1.44 3.44 0.7376 1.6036 -0.3167 3.1952 -2.56 1.3486 -0.432 0.4062 -3.06 -4.56 -4.56 -0.6052 0.3574 1.0477 0.5226 -0.1677 -0.1677 0.5226 2.75 2.915 2.915 2.5591 -0.9523 -1.6426 -1.6426 -0.9523 0.9455 0.3289 2.7112 2.8837 4.0226 3.3323 0.1479 0.4854 1.2392 2.0643 -0.8144 3.3879 3.7846 3.0026 1.8546 -0.9991 4.56 -3.1677 -2.4774 -5.0969 -4.87 -4.0231 -4.0231 -4.87 -5.0969 -0.3504 -1.1704 -0.86 8 8 8 8 5 8 8 8 8 8 8 5 5 10 10 13 19 19 22 26 29 30 14 22 14 19 23 22 26 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 734 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371F07BB0000000000000000000000000000001E20000003C588000000000005801F000001E00000800000F2CE19E0632C6F30C1600A8032572540082882021222008D820BE6C980E76E2C4B1BB94702866C619D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(dimethylamino)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1<I>S</I>)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]-2-(dimethylamino)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-2-(cyclopentylmethyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H42N4O3/c1-29(2)17-25(34)31-13-11-28(12-14-31)19-32(16-20-7-5-6-8-20)24(18-33)27-26(28)22-10-9-21(35-4)15-23(22)30(27)3/h9-10,15,20,24,33H,5-8,11-14,16-19H2,1-4H3/t24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ABUIBGXOOUGXPN-XMMPIXPASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.32569121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H42N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CCN(CC4)C(=O)CN(C)C)CC5CCCC5)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)C(=O)CN(C)C)CC5CCCC5)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.32569121 35 1 1 0 0 0 0 0 1 -1