24825434 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 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 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 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 2 12 37 3 4 8 5 6 28 7 29 30 7 31 32 9 33 34 35 36 9 10 11 13 14 15 16 17 18 19 38 20 39 21 40 22 41 24 42 25 43 23 44 23 45 26 46 26 47 48 27 49 27 50 51 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 4 3 8 2 1 3 2 6 5 28 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 6.5388 6.5388 6.5388 7.4851 7.4851 5.5878 8.0687 5.5878 5 5.2788 4 7.4049 5.9479 4.3006 3.5 3.5 8.2709 7.4049 5.6389 3.9916 2.5 2.5 4.6607 9.1369 8.2709 2 9.1369 6.54 8.0224 7.234 7.234 8.0224 5.0508 5.84 8.5295 8.5295 6.0019 6.5544 3.8858 3.81 3.81 8.2709 6.8679 6.0537 3.3852 2.19 2.19 4.4691 9.6738 8.2709 1.38 9.6738 0.1019 -0.8981 -1.8981 -0.5933 -2.2028 -2.2071 -1.3981 -0.5891 -1.3981 0.362 -1.3981 0.6019 1.1051 0.5699 -0.5321 -2.2641 0.1019 1.6019 2.0562 1.521 -0.5321 -2.2641 2.2641 0.6019 2.1019 -1.3981 1.6019 -2.7481 -0.2841 -0.0264 -2.7697 -2.512 -2.5171 -2.7735 -1.8128 -0.9834 0.4119 0.9762 0.1092 0.0049 -2.801 -0.5181 1.9119 2.5169 1.6499 0.0049 -2.801 2.8538 0.2919 2.7219 -1.3981 1.9119 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 3 10 10 11 11 12 12 13 14 15 16 17 18 19 20 21 22 24 25 1 28 13 14 15 16 17 18 19 20 21 22 24 25 23 23 26 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 530 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A00000000000000000000000000000001820000003060C0000000100000015000001C00100000000D8881180030C082C00000800224424000820000210200088800006488082022C09191842008609000C8C8071080C00E80000000000000000000000000000000000009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aS,6aR)-N,4,5-triphenyl-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)-N,4,5-triphenyl-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>)-<I>N</I>,4,5-triphenyl-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)-N,4,5-triphenyl-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)-N,4,5-triphenyl-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)-4,5-diphenyl-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/C26H25N/c1-4-11-20(12-5-1)24-19-22-15-10-18-26(22,27-23-16-8-3-9-17-23)25(24)21-13-6-2-7-14-21/h1-9,11-14,16-17,22,27H,10,15,18-19H2/t22-,26+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CJJHTYXGIYNACX-GJZUVCINSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.198699802 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25N Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2CC(=C(C2(C1)NC3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@@H]2CC(=C([C@@]2(C1)NC3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 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 2021.05.07 351.198699802 27 2 2 0 0 0 0 0 1 -1