60187364 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 8 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 20 20 20 21 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 29 29 30 30 31 31 33 33 33 34 34 34 35 35 35 36 36 36 19 22 65 28 32 36 10 14 19 16 17 28 15 21 49 28 33 66 10 11 12 13 37 38 15 18 16 39 40 17 41 42 15 22 43 44 45 46 47 21 25 20 23 24 48 30 50 51 26 52 53 27 54 55 31 56 29 57 58 29 59 60 61 62 32 63 32 64 34 35 67 68 69 70 71 72 73 74 75 76 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 14 5 15 22 43 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 8.9946 6.3966 6.3966 2.411 8.1286 7.2626 5.4503 8.1286 7.2626 8.1286 6.3966 6.3966 8.1286 7.2626 6.3966 6.3966 8.1286 5.4503 8.9946 9.8606 4.8667 7.2626 9.8606 10.7267 5.043 10.7267 11.5927 7.2626 11.5927 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 5.786 6.1845 8.3406 8.7392 9.8606 5.2577 7.8732 7.4746 9.2501 9.6486 11.1252 10.3281 5.4128 10.3281 11.1252 12.2033 11.8048 11.8048 12.2033 3.4771 3.7635 6.3966 8.6655 8.6655 8.6846 9.5316 9.3046 6.9526 6.7256 7.5726 1.4348 1.7452 2.5652 3.44 3.94 -3.06 0.3064 1.94 -1.56 2.2447 -3.06 0.44 0.94 0.94 -0.06 -0.06 2.44 1.94 -1.06 -1.06 0.6353 2.44 1.94 1.44 3.44 0.94 2.44 -0.3167 0.44 1.94 -2.56 0.94 1.3486 -0.432 0.4062 -4.06 -4.56 -4.56 -0.6052 0.3574 1.0477 0.5226 -0.1677 -0.1677 0.5226 2.75 -0.9523 -1.6426 -1.6426 -0.9523 2.56 2.834 3.3323 4.0226 1.0477 0.3574 2.915 2.915 -0.8144 -0.0349 -0.0349 1.8323 2.5226 0.3574 1.0477 1.8546 -0.9991 4.56 -2.75 -3.75 -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 7 7 11 11 14 18 18 21 25 30 31 15 21 15 18 22 21 25 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 792 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000001600000003C788100000000005801F000001E00100800000F2CE19E0633C6F3C99600A803257254008288202122200899A13E6C988E76F2C4B19B9470286ED61BD8E80798D8F38FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-(cyclohexanecarbonyl)-1-(hydroxymethyl)-N-isopropyl-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-[cyclohexyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>)-2-(cyclohexanecarbonyl)-1-(hydroxymethyl)-7-methoxy-<I>N</I>-propan-2-ylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-(cyclohexanecarbonyl)-1-(hydroxymethyl)-7-methoxy-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-cyclohexylcarbonyl-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-(cyclohexanecarbonyl)-N-isopropyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H40N4O4/c1-18(2)29-27(35)31-13-11-28(12-14-31)17-32(26(34)19-7-5-4-6-8-19)23(16-33)25-24(28)21-10-9-20(36-3)15-22(21)30-25/h9-10,15,18-19,23,30,33H,4-8,11-14,16-17H2,1-3H3,(H,29,35)/t23-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VHRRGXSTROSSHJ-HSZRJFAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.30495577 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H40N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.30495577 36 1 1 0 0 0 0 0 1 -1