24825429 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 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31 2 13 41 3 4 7 5 6 32 8 33 34 8 35 36 9 37 38 9 11 39 40 10 12 14 42 16 17 15 43 44 18 19 45 46 47 20 48 49 21 50 22 51 25 52 26 53 23 54 55 24 56 24 57 28 58 59 60 27 61 27 62 63 29 64 65 30 66 67 31 68 69 70 71 72 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 2 1 4 3 7 2 1 3 2 6 5 32 2 1 10 9 12 14 42 3 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 10.5388 10.5388 10.5388 11.4851 11.4851 9.5878 9.5878 12.0687 9 8 9.2788 7.5 11.4049 7.5 6.5 9.9479 8.3006 11.4049 12.2709 6 9.6389 7.9916 5 8.6607 12.2709 13.1369 13.1369 4.5 3.5 3 2 10.5399 12.0224 11.234 11.234 12.0224 9.0508 9.84 12.5295 12.5295 10.0019 8.31 7.3923 8.0826 8.0369 7.19 6.9631 6.6077 5.9174 10.5544 7.8858 10.8679 12.2709 5.8923 6.5826 10.0537 7.3852 5.1077 4.4174 8.4691 12.2709 13.6739 13.6739 4.3923 5.0826 3.6077 2.9174 2.8923 3.5826 2 1.38 2 1.401 0.401 -0.599 0.7057 -0.9038 -0.9081 0.71 -0.099 -0.099 -0.099 1.661 -0.9651 1.901 0.767 -0.9651 2.4042 1.8689 2.901 1.401 -1.8311 3.3552 2.82 -1.8311 3.5631 3.401 1.901 2.901 -2.6971 -2.6971 -3.5631 -3.5631 -1.449 1.0149 1.2726 -1.4707 -1.213 -1.2181 -1.4745 -0.5138 0.3157 1.711 0.4379 -1.5756 -1.1771 1.077 1.3039 0.457 -0.3545 -0.753 2.2753 1.4082 3.211 0.781 -2.4417 -2.0431 3.816 2.9489 -1.2205 -1.619 4.1528 4.021 1.591 3.211 -3.3077 -2.9092 -2.0865 -2.4851 -4.1737 -3.7752 -2.9431 -3.5631 -4.1831 5 5 3 8 8 8 8 8 8 8 8 8 8 8 8 2 3 10 11 11 13 13 16 17 18 19 21 22 25 26 1 32 14 16 17 18 19 21 22 25 26 24 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 565 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A0000000000000000000000000000000182000000306000000000100000014000001C00100000000D8881180032C082C00000800224424000820000210200088800006488082022C09191842008609000C8C8071080C00E80000000000000000000000000000000000009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aS,6aR)-5-(1-methylnonyl)-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aS,6aR)-5-decan-2-yl-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>a</I><I>S</I>,6<I>a</I><I>R</I>)-5-decan-2-yl-<I>N</I>,4-diphenyl-2,3,6,6<I>a</I>-tetrahydro-1<I>H</I>-pentalen-3<I>a</I>-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aS,6aR)-5-decan-2-yl-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aS,6aR)-5-decan-2-yl-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3aS,6aR)-5-(1-methylnonyl)-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H41N/c1-3-4-5-6-7-10-16-24(2)28-23-26-19-15-22-30(26,31-27-20-13-9-14-21-27)29(28)25-17-11-8-12-18-25/h8-9,11-14,17-18,20-21,24,26,31H,3-7,10,15-16,19,22-23H2,1-2H3/t24?,26-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YDRMRYPPHSNJNC-RVNDPTKZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.323900312 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H41N Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCC(C)C1=C(C2(CCCC2C1)NC3=CC=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCC(C)C1=C([C@@]2(CCC[C@@H]2C1)NC3=CC=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.323900312 31 3 2 1 0 0 0 0 1 -1