60183971 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 8 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 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 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 20 20 20 21 21 21 22 22 23 23 24 25 25 26 27 27 27 28 28 29 29 30 31 31 32 32 33 33 34 35 35 35 36 36 36 16 55 17 19 24 29 35 30 36 11 13 17 14 15 24 19 27 54 11 12 14 37 15 38 13 16 39 19 40 41 42 23 43 44 18 20 21 45 22 46 47 22 48 49 50 51 26 52 25 26 28 53 29 56 57 30 31 58 59 32 33 60 34 61 34 62 63 64 65 66 67 68 69 1 1 2 2 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 10 11 12 14 37 1 1 11 7 10 15 38 1 1 12 10 16 13 39 2 1 13 7 19 12 40 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 9.2899 6.6485 8.0017 5.652 11.5731 4.9368 6.8266 6.0169 9.403 7.326 6.5169 8.1287 7.8207 7.0169 5.7079 9.0803 6.2402 5.2455 8.4084 4.4694 4.6148 3.8388 4.6925 5.332 4.3115 3.9896 9.9908 3.6452 10.9853 3.9579 2.6663 3.2916 2 2.3127 12.5676 5.2495 8.0143 5.8299 8.5665 7.5394 7.6234 6.9521 9.1655 9.6998 5.5404 3.9883 4.8604 5.096 4.2238 3.4478 3.3576 4.5078 3.3836 9.6551 9.8798 9.4335 10.1616 11.5425 10.8144 2.4724 3.4855 1.3931 1.8996 12.6324 13.1842 12.5028 5.8384 5.4434 4.6606 0.3852 -3.5688 -3.5677 2.3696 -4.0631 3.1132 -1.846 0.6375 -2.5496 -0.3136 -0.9013 -0.8999 -1.8451 0.6375 -0.3136 -0.5926 -2.656 -2.5532 -2.6541 -3.1839 -1.7771 -2.4078 -0.5458 1.4222 1.2135 0.2229 -3.3586 1.9592 -3.2541 2.9091 1.7551 3.6548 2.5008 3.4507 -3.9586 4.0631 0.1852 -1.4018 -1.3389 -2.3976 0.7664 1.2541 -1.2067 -0.6153 -2.0078 -3.5749 -3.665 -1.3861 -1.296 -1.9266 -2.7988 -1.1376 0.0916 -1.9832 0.5758 -3.6304 -3.9546 -2.9823 -2.6581 1.1662 4.2437 2.3743 3.913 -4.5752 -3.8938 -3.342 3.8692 4.652 4.257 8 8 5 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 10 11 12 13 15 23 24 25 28 28 30 31 32 33 15 24 37 38 16 19 23 26 25 26 30 31 32 33 34 34 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 944 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800000000000000000000000000600162C00000304000000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80E763284F53B95702026D61198A987BAD9A29E80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-N-(2-methoxyethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-1-[cyclobutyl(oxo)methyl]-3-(hydroxymethyl)-N-(2-methoxyethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,3<I>a</I><I>S</I>,9<I>b</I><I>S</I>)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-<I>N</I>-(2-methoxyethyl)-7-(2-methoxyphenyl)-6-oxo-3,3<I>a</I>,4,9<I>b</I>-tetrahydro-2<I>H</I>-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-N-(2-methoxyethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-1-cyclobutylcarbonyl-3-(hydroxymethyl)-N-(2-methoxyethyl)-7-(2-methoxyphenyl)-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-1-(cyclobutanecarbonyl)-6-keto-N-(2-methoxyethyl)-7-(2-methoxyphenyl)-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33N3O6/c1-35-13-12-28-25(32)24-20(15-31)19-14-29-21(23(19)30(24)26(33)16-6-5-7-16)11-10-18(27(29)34)17-8-3-4-9-22(17)36-2/h3-4,8-11,16,19-20,23-24,31H,5-7,12-15H2,1-2H3,(H,28,32)/t19-,20-,23+,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VZGQUZAMMFXSHA-MYSJAJEPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.23693578 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H33N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)C2N1C(=O)C5CCC5)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)[C@H]2N1C(=O)C5CCC5)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.23693578 36 4 4 0 0 0 0 0 1 -1