54662893 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 8 8 8 8 7 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 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 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 26 27 27 28 28 29 29 30 30 32 32 32 15 48 16 18 31 32 10 12 39 13 14 18 16 21 22 23 24 26 10 11 13 33 14 34 12 15 35 16 36 37 38 17 40 41 20 42 19 20 25 43 23 44 45 24 46 47 49 50 51 52 27 28 53 54 55 29 56 30 57 31 58 31 59 60 61 62 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 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 9 10 11 13 33 1 1 10 5 9 14 34 1 1 11 9 15 12 35 2 1 12 5 16 11 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 10.6224 9.3342 6.9845 2.9789 8.1591 7.3495 10.7355 12.7245 8.6585 7.8495 9.4612 9.1532 8.3495 7.0404 10.4128 9.741 6.025 6.6645 5.644 5.3221 11.1422 11.3233 12.1367 12.3178 4.9777 13.7191 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 11.1855 10.5406 10.766 11.4942 11.2124 12.694 11.9659 12.2745 12.9194 13.7839 14.3357 13.6542 3.8049 5.8974 2.7256 4.818 1.8734 1.3931 2.1266 0.0708 -3.882 2.0553 3.882 -2.1603 0.3231 -2.864 -2.6549 -0.6279 -1.2157 -1.2143 -2.1595 0.3231 -0.6279 -0.9069 -2.9685 -0.8602 1.1079 0.8992 -0.0915 -1.9504 -3.673 -1.8459 -3.5684 1.6449 -2.5504 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 -1.3319 -1.8004 -3.9448 -4.269 0.2614 -1.5741 -1.2499 -4.1869 -3.7184 -3.167 -2.4856 -1.9338 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 6 6 9 10 11 12 14 17 18 19 25 25 27 28 29 30 14 18 33 34 15 16 17 20 19 20 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 811 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 00000371E07BB800000000000000000000000000000162C000003C4080000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80C763284F53B94702026D61188A987BAD9829EA0000000000000004000000000000000000000000000 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-(4-methylpiperazine-1-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-methyl-1-piperazinyl)-oxomethyl]-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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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-(4-methylpiperazin-1-yl)carbonyl-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-(4-methylpiperazine-1-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/C24H30N4O4/c1-26-9-11-27(12-10-26)24(31)22-19(14-29)18-13-28-20(21(18)25-22)8-7-17(23(28)30)15-3-5-16(32-2)6-4-15/h3-8,18-19,21-22,25,29H,9-14H2,1-2H3/t18-,19-,21+,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KVJOCBSGQJITAE-KRXUUXHPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.22670545 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H30N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)C(=O)C2C(C3CN4C(=CC=C(C4=O)C5=CC=C(C=C5)OC)C3N2)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=C(C=C5)OC)[C@H]3N2)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.22670545 32 4 4 0 0 0 0 0 1 -1