54648219 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 10 11 8 13 15 49 19 18 21 22 19 23 50 8 9 12 36 10 37 11 38 39 15 40 14 41 13 16 17 19 42 43 44 45 18 46 20 47 20 48 51 52 53 54 55 56 24 57 58 25 26 27 59 28 60 29 61 29 62 30 31 32 33 63 34 64 35 65 35 66 67 1 1 1 1 1 1 2 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 8 9 12 36 1 1 8 2 10 7 37 2 1 10 1 15 8 40 2 1 11 1 14 9 41 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 8.378 5.8507 8.9488 10.014 2.9789 10.3676 6.3507 6.6597 7.0356 7.6751 8.0562 5.3507 5.0417 8.7224 7.9731 4.6657 4.0263 3.6452 9.7014 3.3233 2 3.2916 11.3466 12.0128 11.7001 12.9918 12.3664 13.658 13.3453 14.0116 13.6989 14.9906 14.3652 15.6568 15.3441 5.999 6.83 6.5057 7.262 8.2803 8.6629 8.1954 8.9525 7.9443 7.3582 4.8641 3.8415 2.7174 9.1335 10.1738 2.1266 1.3931 1.8734 2.7027 3.4855 3.8805 11.8736 11.1165 11.0932 13.1856 12.1725 14.265 13.092 15.1844 14.1713 16.2638 15.7572 2.109 3.2332 4.0514 1.5266 0.3726 -0.169 1.6944 2.6454 0.9096 2.8777 1.1183 1.6944 2.6454 0.3726 3.8322 0.9096 2.8777 1.1183 0.5768 2.109 0.5768 -0.5772 0.0352 -0.7105 -1.6604 -0.5064 -2.4061 -1.2521 -2.202 -2.9477 -3.8976 -2.7436 -4.6433 -3.4893 -4.4391 0.9205 3.4782 0.5879 0.3324 3.0124 1.2461 0.0461 -0.2031 4.4516 3.9114 0.3222 3.4695 2.2402 4.6433 -0.7579 1.1837 0.7033 -0.0302 -0.7711 -1.1662 -0.3834 0.3617 0.6109 -1.787 0.0825 -2.995 -1.1256 -4.0241 -2.1546 -5.2322 -3.3627 -4.9015 6 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 10 11 12 12 13 16 17 18 24 24 25 26 27 28 30 30 31 32 33 34 36 37 15 14 13 16 17 18 20 20 25 26 27 28 29 29 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 688 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B38000000000000000000000000000001200000003460C1000000000048015000001E00100800000D1CE1980632C683C006008802255250008208002122000888810E6C880D3636C4B19B867828E7F611CBE807F8F8FF8EC0400040000800008080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1<I>S</I>,3<I>R</I>,4<I>a</I><I>S</I>,9<I>a</I><I>R</I>)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4<I>a</I>,9<I>a</I>-tetrahydro-1<I>H</I>-pyrano[3,4-b][1]benzofuran-3-yl]-<I>N</I>-[(4-phenylphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-methylol-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(4-phenylbenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H32N2O4/c1-31(2)22-12-13-26-24(14-22)25-15-23(34-27(18-32)29(25)35-26)16-28(33)30-17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25+,27+,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VYGASUNDANZNMF-KYYACDKCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.23620751 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H32N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC2=C(C=C1)OC3C2CC(OC3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.23620751 35 4 4 0 0 0 0 0 1 -1