24825428 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 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 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 24 24 25 25 26 26 26 27 2 13 37 3 4 7 5 6 28 8 29 30 8 31 32 9 33 34 9 11 35 36 10 12 14 38 16 17 15 39 40 18 19 41 42 43 20 44 45 21 46 22 47 24 48 25 49 26 50 51 23 52 23 53 54 27 55 27 56 57 58 59 60 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 2 1 1 1 1 1 1 1 2 1 4 3 7 2 1 3 2 6 5 28 2 1 10 9 12 14 38 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 7.5388 7.5388 7.5388 8.4851 8.4851 6.5878 6.5878 9.0687 6 5 6.2788 4.5 8.4049 4.5 3.5 5.3006 6.9479 8.4049 9.2709 3 4.9916 6.6389 5.6607 9.2709 10.1369 2 10.1369 7.54 9.0224 8.234 8.234 9.0224 6.0508 6.84 9.5295 9.5295 7.0019 4.38 4.3923 5.0826 5.0369 4.19 3.9631 3.6077 2.9174 4.8858 7.5544 7.8679 9.2709 2.8923 3.5826 4.3852 7.0537 5.4691 9.2709 10.6739 2 1.38 2 10.6739 0.5349 -0.4651 -1.4651 -0.1603 -1.7698 -1.7741 -0.1561 -0.9651 -0.9651 -0.9651 0.795 -1.8311 1.0349 -0.099 -1.8311 1.0029 1.5381 2.0349 0.5349 -2.6971 1.954 2.4892 2.6971 2.5349 1.0349 -2.6971 2.0349 -2.3151 0.1489 0.4066 -2.3367 -2.079 -2.0841 -2.3405 -1.3798 -0.5503 0.8449 -0.9651 -2.4417 -2.0431 0.211 0.4379 -0.409 -1.2205 -1.619 0.5422 1.4092 2.3449 -0.0851 -3.3077 -2.9092 2.0829 2.95 3.2868 3.1549 0.7249 -2.0771 -2.6971 -3.3171 2.3449 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 24 25 1 28 14 16 17 18 19 21 22 24 25 23 23 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 508 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 7 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-methylpentyl)-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-hexan-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-hexan-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-hexan-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-hexan-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-methylpentyl)-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/C26H33N/c1-3-4-12-20(2)24-19-22-15-11-18-26(22,27-23-16-9-6-10-17-23)25(24)21-13-7-5-8-14-21/h5-10,13-14,16-17,20,22,27H,3-4,11-12,15,18-19H2,1-2H3/t20?,22-,26+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XQYQZKJQEBBBBS-PJISVWDJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.261300057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H33N Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(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 CCCCC(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 2021.05.07 359.261300057 27 3 2 1 0 0 0 0 1 -1