54660674 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 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 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 31 15 43 16 18 24 25 30 31 10 12 38 13 14 18 16 21 22 10 11 13 32 14 33 12 15 34 16 35 36 37 17 39 40 20 41 19 20 23 42 24 44 45 25 46 47 26 27 48 49 50 51 28 52 29 53 30 54 30 55 56 57 58 1 1 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 2 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 9 10 11 13 32 1 1 10 6 9 14 33 1 1 11 9 15 12 34 2 1 12 6 16 11 35 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 10.6224 9.3342 6.9845 12.7245 2.9789 8.1591 7.3495 10.7355 8.6585 7.8495 9.4612 9.1532 8.3495 7.0404 10.4128 9.741 6.025 6.6645 5.644 5.3221 11.3233 11.1422 4.9777 12.3178 12.1367 3.9988 5.2904 3.3325 4.6241 3.6452 2 9.3468 7.1624 9.899 8.872 8.9559 8.2847 7.7956 10.498 11.0324 5.8403 4.7162 11.2124 10.766 11.4942 11.1855 10.5406 12.2745 12.9194 12.694 11.9659 3.8049 5.8974 2.7256 4.818 1.8734 1.3931 2.1266 0.0708 -3.882 2.0553 -2.6549 3.882 -2.1603 0.3231 -2.864 -0.6279 -1.2157 -1.2143 -2.1595 0.3231 -0.6279 -0.9069 -2.9685 -0.8602 1.1079 0.8992 -0.0915 -3.673 -1.9504 1.6449 -3.5684 -1.8459 1.4407 2.5947 2.1865 3.3405 3.1363 3.6779 -0.1292 -1.7162 -1.6533 -2.712 0.452 0.9397 -2.6626 -1.5211 -0.9297 -1.452 -0.2227 0.2614 -3.9448 -4.269 -1.3319 -1.8004 -4.1869 -3.7184 -1.5741 -1.2499 0.8518 2.7213 2.0599 3.9294 4.2848 3.5513 3.071 8 8 5 5 5 6 8 8 8 8 8 8 8 8 8 8 7 7 9 10 11 12 14 17 18 19 23 23 26 27 28 29 14 18 32 33 15 16 17 20 19 20 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 782 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000162C000003C4080000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80E763284F53B97702026D61198A987BAD9829EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-(morpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-[4-morpholinyl(oxo)methyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one 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>)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-(morpholine-4-carbonyl)-1,2,3,3<I>a</I>,4,9<I>b</I>-hexahydropyrrolo[2,3-a]indolizin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-(morpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-morpholin-4-ylcarbonyl-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-7-(4-methoxyphenyl)-3-methylol-2-(morpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrol[2,3-a]indolizin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3O5/c1-30-15-4-2-14(3-5-15)16-6-7-19-20-17(12-26(19)22(16)28)18(13-27)21(24-20)23(29)25-8-10-31-11-9-25/h2-7,17-18,20-21,24,27H,8-13H2,1H3/t17-,18-,20+,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RQVCODLPKQRLQQ-RMVXJAJNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.19507097 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CC=C3C4C(CN3C2=O)C(C(N4)C(=O)N5CCOCC5)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)N5CCOCC5)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.19507097 31 4 4 0 0 0 0 0 1 -1