54663811 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 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 1 1 2 3 3 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 15 16 16 17 17 17 19 19 20 21 21 21 22 22 22 23 23 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 35 35 35 16 53 18 25 26 20 34 35 10 12 15 13 14 20 18 27 28 10 11 13 36 14 37 12 16 38 18 39 40 41 19 17 42 43 44 45 21 22 46 24 47 23 25 48 49 26 50 51 24 29 52 54 55 56 57 58 59 60 61 62 63 30 31 32 64 33 65 34 66 34 67 68 69 70 1 1 2 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 1 1 1 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 1 1 9 10 11 13 36 1 1 10 6 9 14 37 1 1 11 9 16 12 38 2 1 12 6 18 11 39 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 10.6224 9.3342 4.5886 6.9845 2.9789 8.1591 7.3495 10.7355 8.6585 7.8495 9.4612 9.1532 8.3495 7.0404 7.5727 10.4128 6.578 9.741 6.025 6.6645 5.9916 6.1697 5.644 5.3221 4.9969 5.175 11.3233 11.1422 4.9777 3.9988 5.2904 3.3325 4.6241 3.6452 2 9.3468 7.1624 9.899 8.872 8.9559 8.2847 7.4029 8.1304 10.498 11.0324 6.9416 5.8403 5.8218 6.5494 6.771 6.1254 4.7162 11.2124 4.3956 5.0412 5.3449 4.6173 10.8217 11.6877 11.8249 11.7086 11.3944 10.5758 3.8049 5.8974 2.7256 4.818 1.8734 1.3931 2.1266 0.0708 -3.882 -2.662 2.0553 3.882 -2.1603 0.3231 -2.864 -0.6279 -1.2157 -1.2143 -2.1595 0.3231 -0.6279 -2.9704 -0.9069 -2.8676 -2.9685 -0.8602 1.1079 -3.6776 -1.9547 0.8992 -0.0915 -3.5748 -1.8519 -3.673 -1.9504 1.6449 1.4407 2.5947 2.1865 3.3405 3.1363 3.6779 -0.1292 -1.7162 -1.6533 -2.712 0.452 0.9397 -3.5666 -3.2412 -1.5211 -0.9297 -2.3653 -1.452 -4.2739 -3.9484 -1.8037 -1.3363 -0.2227 0.2614 -3.7258 -4.1932 -1.2556 -1.5811 -4.0374 -4.1746 -3.3086 -2.2026 -1.384 -1.6982 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 19 20 23 29 29 30 31 32 33 14 20 36 37 16 18 19 24 23 24 30 31 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 872 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800000000000000000000000000000162C00000344080000000160040010000001E00000800000D2CE198063206830006008802255250008208002022000888018E08C80C763284F53B96702026C61188A987BAD9829EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-1-(tetrahydropyran-4-ylmethyl)-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)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-1-(4-oxanylmethyl)-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>)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-<I>N</I>,<I>N</I>-dimethyl-1-(oxan-4-ylmethyl)-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)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-1-(oxan-4-ylmethyl)-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)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-1-(oxan-4-ylmethyl)-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)-6-keto-7-(4-methoxyphenyl)-N,N-dimethyl-3-methylol-1-(tetrahydropyran-4-ylmethyl)-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/C27H35N3O5/c1-28(2)27(33)25-22(16-31)21-15-29-23(24(21)30(25)14-17-10-12-35-13-11-17)9-8-20(26(29)32)18-4-6-19(34-3)7-5-18/h4-9,17,21-22,24-25,31H,10-16H2,1-3H3/t21-,22-,24+,25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DFMVDJNZCSGOJU-YQIMAOPZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.25767123 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H35N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)C2N1CC5CCOCC5)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@H]2N1CC5CCOCC5)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.25767123 35 4 4 0 0 0 0 0 1 -1