54664229 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 71 72 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 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 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 16 16 16 18 18 19 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 32 32 33 34 34 35 35 35 36 36 36 15 53 17 19 27 35 10 12 16 13 14 19 17 23 24 25 26 32 10 11 13 37 14 38 12 15 39 17 40 41 42 18 43 44 20 45 46 22 47 21 27 28 22 29 48 25 49 50 26 51 52 54 55 56 57 30 31 58 34 59 33 60 33 61 62 63 64 65 36 66 67 68 69 70 71 72 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 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 13 11 37 2 1 10 5 14 9 38 2 1 11 9 12 15 39 1 1 12 5 11 17 40 1 1 29 21 59 34 36 66 1 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 71 72 9.0367 7.7485 5.3988 4.8142 6.5734 5.7638 9.1498 11.1388 7.0728 6.2638 7.8755 7.5675 6.7638 5.4548 8.8271 5.987 8.1553 4.4393 5.0788 4.9923 4.0583 3.7364 9.5565 9.7376 10.551 10.7321 4.4059 4.584 3.392 3.4112 3.5893 12.1334 3.0029 2.4131 4.2279 2.1004 7.7611 5.5768 8.3133 7.2862 7.3702 6.699 8.9123 9.4467 5.8172 6.5447 4.2546 3.1304 9.5998 8.9549 9.1803 9.9085 9.6267 11.1083 10.3802 10.6888 11.3337 4.9476 3.5859 3.0477 3.3361 12.1982 12.75 12.0685 2.3862 2 3.7256 3.8643 4.7301 1.5115 1.9065 2.6893 1.6542 -2.2987 3.6386 -3.0071 -0.577 1.9065 -1.2806 -1.0716 0.9554 0.3676 0.369 -0.5761 1.9065 0.9554 0.6764 -1.387 -1.3852 0.7232 2.6912 -1.2842 2.4825 1.4918 -0.3671 -2.0896 -0.2626 -1.9851 -2.0943 -0.3714 3.2282 -1.9914 -0.2686 -0.967 -1.0786 3.0241 -3.8171 2.0742 1.4541 -0.1329 -0.07 -1.1287 2.0354 2.5231 0.0623 0.6537 -1.9833 -1.6579 0.1313 1.3606 0.2514 -0.2171 -2.3614 -2.6856 1.8448 0.0092 0.3334 -2.6036 -2.1351 0.1308 3.8171 -2.4937 0.2974 -1.5836 -0.9022 -0.3504 -1.0149 3.4864 -3.4536 -4.3194 -4.1807 2.2681 1.4853 1.8804 8 8 6 6 6 5 8 8 8 8 8 8 8 8 8 8 6 6 9 10 11 12 14 18 19 20 20 21 27 28 30 31 14 19 37 38 15 17 18 22 21 27 28 22 30 31 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 938 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 00000371F07BB800000000000000000000000000000162C000003C4080000000160040010000001E00000800000D2CE198063206830006008802255250008208002022000888018E0CC80C763284F13B94702866C61188A987BAD9221E80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-(4-methylpiperazine-1-carbonyl)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-[(4-methyl-1-piperazinyl)-oxomethyl]-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,3<I>a</I><I>R</I>,9<I>b</I><I>R</I>)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-(4-methylpiperazine-1-carbonyl)-7-[(<I>Z</I>)-prop-1-enyl]-3,3<I>a</I>,4,9<I>b</I>-tetrahydro-2<I>H</I>-pyrrolo[2,3-a]indolizin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-(4-methylpiperazine-1-carbonyl)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)carbonyl-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-3-methylol-2-(4-methylpiperazine-1-carbonyl)-1-o-anisyl-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H36N4O4/c1-4-7-19-10-11-23-25-21(17-31(23)27(19)34)22(18-33)26(28(35)30-14-12-29(2)13-15-30)32(25)16-20-8-5-6-9-24(20)36-3/h4-11,21-22,25-26,33H,12-18H2,1-3H3/b7-4-/t21-,22-,25+,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OGWDKAKSFNXGPR-PIUDFDOTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.27365564 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H36N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=CC=C2C3C(CN2C1=O)C(C(N3CC4=CC=CC=C4OC)C(=O)N5CCN(CC5)C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C\C1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3CC4=CC=CC=C4OC)C(=O)N5CCN(CC5)C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.27365564 36 4 4 0 1 1 0 0 1 -1