60193968 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 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 23 23 23 23 24 24 24 25 25 26 28 28 29 30 30 31 31 32 32 33 34 34 34 13 52 19 29 34 7 9 11 10 16 19 19 28 56 8 10 35 9 12 36 13 37 38 39 14 40 41 17 18 42 43 15 44 45 16 46 47 48 49 20 50 21 51 22 53 22 54 26 24 25 27 55 25 57 58 59 60 27 29 30 31 32 61 33 62 33 63 64 65 66 67 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 2 1 1 1 1 2 1 1 1 1 1 7 4 10 8 35 2 1 8 7 12 9 36 2 1 9 4 8 13 37 1 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 10.847 7.2558 8.9982 9.8527 8.9288 8.4805 8.9288 8.5392 9.4707 8.5462 10.7766 7.6145 9.8553 11.1593 10.7766 9.8527 7.4819 6.8224 8.2217 6.5573 5.8977 5.7652 2.9912 2 2.3808 4.8405 3.9158 7.7734 8.0323 6.8075 7.3252 6.1004 6.3592 9.257 8.0788 8.5385 10.0907 8.0543 8.0543 10.8575 11.3913 9.2502 9.8836 11.6512 11.6512 11.3913 10.8575 10.2302 9.4753 7.973 6.9046 11.0854 6.4751 5.4066 3.3676 9.0794 1.9742 1.3944 1.8572 2.7987 6.647 7.4856 5.5015 5.9208 9.8559 9.4175 8.6581 -3.5733 1.0901 4.2467 -1.5886 0.6418 2.3149 -1.2059 -2.1358 -2.5217 -0.282 -1.2059 -2.5166 -3.4448 -0.282 0.6418 1.0245 -3.5078 -1.9062 1.349 -3.8886 -2.287 -3.2782 -4.4206 -4.288 -5.2127 -3.659 -4.0398 3.022 3.9879 2.7632 4.695 3.4703 4.4362 5.2127 -1.2042 -2.7558 -2.5198 0.0954 -0.6595 -1.8206 -1.2868 -3.5802 -4.0642 -0.6595 0.0954 0.7228 1.2565 1.5164 1.5164 -3.8863 -1.2917 -4.1456 -4.5031 -1.9086 -4.9132 2.4754 -3.6685 -4.4209 -5.5447 -5.6706 2.1643 5.2939 3.3098 4.8746 5.0522 5.8115 5.3731 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 12 12 17 18 20 21 28 28 29 30 31 32 35 12 13 17 18 20 21 22 22 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 763 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3000000000000000000000001800580000000000306000000000160000B14000001E00100800000D2CE1980633C683C00600C812244250088208002122000888000F6C888E7622C4B19B9570286CD613D8E827B0D0E20EC0000000000010008000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>R</I>,9<I>R</I>,10<I>S</I>)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-<I>N</I>-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(2-methoxyphenyl)-10-methylol-1,6-diazabicyclo[6.2.0]decane-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H33N3O3/c1-34-26-7-3-2-6-23(26)29-28(33)30-16-4-5-17-31-24(18-30)27(25(31)19-32)22-14-12-21(13-15-22)11-10-20-8-9-20/h2-3,6-7,12-15,20,24-25,27,32H,4-5,8-9,16-19H2,1H3,(H,29,33)/t24-,25+,27+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AHQYKPATUFYNTP-ZWEKWIFMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.25219192 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H33N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1NC(=O)N2CCCCN3C(C2)C(C3CO)C4=CC=C(C=C4)C#CC5CC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CC5CC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.25219192 34 3 3 0 0 0 0 0 1 -1