57395238 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 8 8 8 8 8 7 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 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 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 17 18 19 20 20 21 21 21 22 22 22 23 23 24 25 25 25 26 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 34 34 35 36 36 37 37 37 38 38 38 39 39 39 18 21 16 51 16 17 26 28 9 11 17 24 28 25 70 71 10 16 40 12 41 42 13 43 44 13 15 14 18 45 19 46 20 19 47 23 48 22 49 50 24 52 53 27 54 26 29 30 31 32 36 55 34 56 57 58 59 60 61 62 63 64 65 66 67 35 37 38 68 35 69 72 39 73 74 75 76 77 78 79 80 81 82 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 1 1 1 1 1 1 9 6 10 16 40 1 1 20 17 48 23 54 27 2 1 27 23 55 36 73 39 2 1 34 28 69 35 72 33 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 7.8542 13.1163 13.9824 13.9824 4.1669 12.2503 4.3422 8.6002 12.2503 11.3843 11.3843 10.5182 10.5182 9.6243 9.6243 13.1163 13.1163 8.7182 8.7182 13.1163 6.9862 6.1221 13.9824 5.2542 7.7342 5.1458 13.9824 3.6702 6.8682 7.2342 8.2342 5.8864 1.0911 2.6761 2.0852 14.8484 0.5002 0.6879 14.8484 12.7872 11.7828 10.9857 10.9857 11.7828 9.6315 9.6315 8.1825 12.5794 7.3829 6.5858 13.6533 5.7254 6.5225 14.5193 13.4454 6.5582 6.3312 7.1782 7.7711 6.9242 6.6972 7.6972 8.5442 8.7711 6.303 6.3455 5.4697 1.3411 2.4261 9.1372 8.6002 2.3352 15.3853 1.0004 0.1338 0 0.1205 0.4379 1.2552 14.2284 14.8484 15.4684 4.5959 7.62 6.12 5.12 6.2841 5.12 4.6756 11.8434 6.12 6.62 4.62 6.12 5.12 4.5853 6.6547 6.62 4.62 5.0992 6.1408 3.62 5.0925 4.5892 3.12 5.0858 11.3434 6.0799 2.12 5.4161 10.8434 12.2094 10.4773 6.7519 6.0062 5.3078 6.1145 1.62 6.8129 5.091 0.62 5.81 7.095 7.095 4.145 4.145 3.9654 7.2746 6.4529 3.31 5.569 5.5659 7.93 4.1127 4.1158 3.43 1.81 11.3803 10.5334 10.3064 12.5194 12.7463 11.8994 10.1673 9.9404 10.7873 6.2928 7.1686 7.2111 6.5735 4.7404 11.5334 12.4634 6.6819 1.93 7.1793 7.3131 6.4466 5.341 4.5237 4.8411 0.62 0 0.62 8 8 8 8 5 8 8 8 8 8 8 8 5 5 7 7 9 12 12 13 14 15 18 24 26 28 24 28 16 13 15 14 18 19 19 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 802 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371F07B38000000000000000000000000000001600000003C4000000000000000B1C000001E00100800000DACE19E06328E93481640A803A5F25C048288202B6020089801BF4CD80E2632C4B13B8F7828E6D611D8A987FAC8B08EA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-4-oxazolyl]ethoxy]-2-[(2E,4E)-1-oxohexa-2,4-dienyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methyl-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-2-[(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(<I>E</I>)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1<I>H</I>-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butylamine;(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H32N2O5.C4H11N/c1-5-6-7-8-26(30)29-17-21-15-22(11-10-20(21)16-24(29)27(31)32)33-14-13-23-19(4)34-25(28-23)12-9-18(2)3;1-4(2,3)5/h5-12,15,18,24H,13-14,16-17H2,1-4H3,(H,31,32);5H2,1-3H3/b6-5+,8-7+,12-9+;/t24-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AKXRQCXICDJIPB-ZOMMWANESA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.32027148 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H43N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC=CC(=O)N1CC2=C(CC1C(=O)O)C=CC(=C2)OCCC3=C(OC(=N3)C=CC(C)C)C.CC(C)(C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/C=C/C(=O)N1CC2=C(C[C@H]1C(=O)O)C=CC(=C2)OCCC3=C(OC(=N3)/C=C/C(C)C)C.CC(C)(C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.32027148 39 1 1 0 3 3 0 0 2 -1