24825424 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 8 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 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 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 23 23 24 25 25 26 26 27 27 27 28 28 28 29 30 30 30 31 31 31 22 31 3 13 41 4 5 9 6 7 32 8 33 34 8 35 36 10 37 38 39 40 10 11 12 15 16 14 17 18 19 20 42 43 22 44 23 45 21 46 25 47 26 48 27 49 50 28 51 52 24 24 53 54 29 55 29 56 57 58 59 30 60 61 62 63 64 65 66 67 68 1 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 1 1 1 3 2 5 4 9 2 1 4 3 7 6 32 2 1 12 10 14 17 46 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 65 66 67 68 7.308 7.5388 7.5388 7.5388 8.4851 8.4851 6.5878 9.0687 6.5878 6 6.2788 5 8.4049 4.5 6.9479 5.3006 4.5 8.4049 9.2709 3.5 3.5 6.6389 4.9916 5.6607 9.2709 10.1369 3 3 10.1369 2 6.999 7.54 9.0224 8.234 8.234 9.0224 6.0508 6.84 9.5295 9.5295 7.0019 5.0826 4.3923 7.5544 4.8858 4.81 7.8679 9.2709 2.9174 3.6077 3.6077 2.9174 4.3852 5.4691 9.2709 10.6739 3.5369 2.69 2.4631 2.8923 3.5826 10.6739 2 1.38 2 7.5886 6.8074 6.4093 2.4892 -0.2082 -1.2082 -2.2082 -0.9035 -2.5129 -2.5172 -1.7082 -0.8992 -1.7082 0.0519 -1.7082 0.2918 -0.8422 0.795 0.2598 -2.5742 1.2918 -0.2082 -0.8422 -2.5742 1.7461 1.2108 1.954 1.7918 0.2918 0.0238 -3.4403 1.2918 -3.4403 3.4403 -3.0582 -0.5943 -0.3366 -3.0798 -2.8222 -2.8272 -3.0836 -2.1229 -1.2935 0.1018 -0.6301 -0.2316 0.6661 -0.201 -3.1112 1.6018 -0.8282 -1.0542 -1.4528 -1.9637 -2.3622 1.3397 2.5436 2.4118 -0.0182 0.3338 0.5608 -0.2862 -4.0508 -3.6523 1.6018 -2.8203 -3.4403 -4.0603 3.6318 4.0299 3.2487 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 32 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 2021.05.07 643 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A2000000000000000000000000000000182000000306000000000100000014000001E00100000000D8C81980232C682C00400800224424000820800212200088800066C880C2622C4B19B84302864D011C8E80790D0F30E80000100000000000000020000000000000009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aS,6aR)-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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/C29H37NO/c1-4-6-13-22(12-5-2)27-21-24-15-11-19-29(24,30-25-16-8-7-9-17-25)28(27)23-14-10-18-26(20-23)31-3/h7-10,13-14,16-18,20,24,30H,4-6,11-12,15,19,21H2,1-3H3/b22-13+/t24-,29+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GSTOIGLOVQJJBQ-HAZJLTIJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.287514804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H37NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.6 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(=CC=C4)OC 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(=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.287514804 31 2 2 0 1 1 0 0 1 -1