54664167 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 17 17 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 28 29 29 30 30 32 32 32 14 48 16 18 31 32 9 11 15 12 13 18 16 23 47 9 10 12 33 13 34 11 14 35 16 36 37 38 17 39 40 19 41 42 21 43 20 22 44 45 21 24 46 49 50 51 25 52 53 26 27 28 54 55 29 56 30 57 58 59 60 31 61 31 62 63 64 65 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 8 9 10 12 33 1 1 9 5 8 13 34 1 1 10 8 14 11 35 2 1 11 5 16 10 36 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 10.6224 9.3342 6.9845 2.9789 8.1591 7.3495 10.7355 8.6585 7.8495 9.4612 9.1532 8.3495 7.0404 10.4128 7.5727 9.741 6.025 6.6645 7.981 5.644 5.3221 7.3946 11.3233 4.9777 12.3178 3.9988 5.2904 12.9056 3.3325 4.6241 3.6452 2 9.3468 7.1624 9.899 8.872 8.9559 8.2847 10.498 11.0324 7.1413 7.0593 5.8403 8.4125 8.4944 4.7162 10.9877 11.2124 6.8924 7.0311 7.8969 10.766 11.4942 12.875 12.1469 3.8049 5.8974 12.404 13.27 13.4072 2.7256 4.818 1.8734 1.3931 2.1266 0.4764 -3.4764 2.4609 4.2876 -1.7547 0.7287 -2.4584 -0.2223 -0.8101 -0.8087 -1.7539 0.7287 -0.2223 -0.5013 -2.5648 -2.5629 -0.4546 1.5135 -3.4776 1.3048 0.3141 -4.2876 -3.2674 2.0505 -3.1628 1.8463 3.0003 -3.9719 2.5921 3.7461 3.5419 4.0835 0.2764 -1.3106 -1.2477 -2.3064 0.8576 1.3453 -1.1155 -0.5241 -2.1195 -2.9124 -1.0464 -3.9228 -3.13 0.1829 -1.892 0.667 -3.9241 -4.7899 -4.6512 -3.5392 -3.8634 -2.8911 -2.5669 1.2574 3.1269 -4.3363 -4.4735 -3.6074 2.4655 4.335 4.6904 3.9569 3.4766 8 8 5 5 5 6 8 8 8 8 8 8 8 8 8 8 6 6 8 9 10 11 13 17 18 20 24 24 26 27 29 30 13 18 33 34 14 16 17 21 20 21 26 27 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 771 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371F07B3800000000000000000000000000000162C00000304000000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80C763284F53B94702026D61188A987BAD9829EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N,1-dipropyl-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)-6-oxo-N,1-dipropyl-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)-6-oxo-<I>N</I>,1-dipropyl-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)-6-oxo-N,1-dipropyl-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)-6-oxidanylidene-N,1-dipropyl-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)-3-methylol-N,1-dipropyl-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/C25H33N3O4/c1-4-12-26-24(30)23-20(15-29)19-14-28-21(22(19)27(23)13-5-2)11-10-18(25(28)31)16-6-8-17(32-3)9-7-16/h6-11,19-20,22-23,29H,4-5,12-15H2,1-3H3,(H,26,30)/t19-,20-,22+,23-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OKYNCYSHBAIWIK-YXPKMTABSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.24710654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H33N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)C2N1CCC)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@H]2N1CCC)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.24710654 32 4 4 0 0 0 0 0 1 -1