24825423 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 35 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 25 25 26 26 27 27 27 28 28 28 29 30 30 30 24 3 13 40 4 5 9 6 7 31 8 32 33 8 34 35 10 36 37 38 39 10 11 12 15 16 14 17 18 19 20 41 42 22 43 23 44 21 45 25 46 26 47 27 48 49 28 50 51 24 52 24 53 29 54 29 55 56 57 58 30 59 60 61 62 63 64 1 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 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 5 4 9 2 1 4 3 7 6 31 2 1 12 10 14 17 45 21 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 5.3517 7.5388 7.5388 7.5388 8.4851 8.4851 6.5878 9.0687 6.5878 6 6.2788 5 8.4049 4.5 5.3006 6.9479 4.5 8.4049 9.2709 3.5 3.5 4.9916 6.6389 5.6607 9.2709 10.1369 3 3 10.1369 2 7.54 9.0224 8.234 8.234 9.0224 6.0508 6.84 9.5295 9.5295 7.0019 5.0826 4.3923 4.8858 7.5544 4.81 7.8679 9.2709 2.9174 3.6077 3.6077 2.9174 4.3852 7.0537 9.2709 10.6739 3.5369 2.69 2.4631 2.8923 3.5826 10.6739 2 1.38 2 3.1726 0.0594 -0.9406 -1.9406 -0.6359 -2.2453 -2.2496 -1.4406 -0.6316 -1.4406 0.3195 -1.4406 0.5594 -0.5746 0.5274 1.0626 -2.3066 1.5594 0.0594 -0.5746 -2.3066 1.4784 2.0137 2.2216 2.0594 0.5594 0.2915 -3.1726 1.5594 -3.1726 -2.7906 -0.3266 -0.069 -2.8122 -2.5546 -2.5596 -2.816 -1.8553 -1.0259 0.3694 -0.3625 0.036 0.0666 0.9337 -2.8436 1.8694 -0.5606 -0.7866 -1.1852 -1.696 -2.0946 1.6074 2.4744 2.6794 0.2494 0.6015 0.8284 -0.0185 -3.7832 -3.3847 1.8694 -2.5526 -3.1726 -3.7926 5 5 8 8 8 8 8 8 8 8 8 8 8 8 3 4 11 11 13 13 15 16 18 19 22 23 25 26 2 31 15 16 18 19 22 23 25 26 24 24 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 621 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A0000001000000000000000000000000182000000306000000000100000014000001C0050000001AD8881180032C082C000008002244240008200002102040888000064A8082022C09191842008609000C8CA171080C00E82000000000000000400000000000000000009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aS,6aR)-4-(4-bromophenyl)-N-phenyl-5-[(E)-1-propylpent-1-enyl]-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)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-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>)-4-(4-bromophenyl)-5-[(<I>E</I>)-oct-4-en-4-yl]-<I>N</I>-phenyl-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)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-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)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-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-(4-bromophenyl)-5-[(E)-1-propylpent-1-enyl]-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/C28H34BrN/c1-3-5-11-21(10-4-2)26-20-23-12-9-19-28(23,30-25-13-7-6-8-14-25)27(26)22-15-17-24(29)18-16-22/h6-8,11,13-18,23,30H,3-5,9-10,12,19-20H2,1-2H3/b21-11+/t23-,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DRZHWPDAIXLQBC-DBRJDOIQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.18746 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34BrN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC=C(CCC)C1=C(C2(CCCC2C1)NC3=CC=CC=C3)C4=CC=C(C=C4)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC/C=C(\CCC)/C1=C([C@@]2(CCC[C@@H]2C1)NC3=CC=CC=C3)C4=CC=C(C=C4)Br 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 2021.05.07 463.18746 30 2 2 0 1 1 0 0 1 -1