7428254 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 6 7 12 14 8 9 12 13 16 19 8 10 28 9 11 29 30 31 32 33 34 35 36 37 38 39 14 14 15 17 18 17 20 40 23 24 21 41 22 42 22 43 44 25 45 26 46 27 47 27 48 49 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 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 1 10 8 28 2 1 7 1 11 9 29 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 5.2531 3.3426 5.9674 4.6318 3.732 4.2746 5.9209 3.9639 5.6103 3.6067 6.8994 4.3211 4.6783 4.9889 5.2619 3.732 4.6783 6.2619 2.866 2.866 2 2 6.7619 6.7619 7.7619 7.7619 8.2619 4.4672 6.1135 3.5814 3.417 6.2241 5.6308 3.1453 3.1927 4.0682 6.7716 7.5061 7.0273 4.8709 2.866 2.866 1.4631 1.4631 6.4519 6.4519 8.0719 8.0719 8.8819 -2.9065 0.1513 0.4831 -1.0055 1.9446 -2.7003 -2.1622 -1.7498 -1.2117 -3.4446 -2.3684 -0.055 1.6399 0.6893 2.4446 2.9446 3.2493 2.4446 1.4446 3.4446 1.9446 2.9446 3.3106 1.5786 3.3106 1.5786 2.4446 -3.2896 -2.7515 -1.2619 -2.0418 -1.1243 -0.592 -3.0305 -3.9061 -3.8587 -2.9751 -2.4963 -1.7618 3.8386 0.8246 4.0646 1.6346 3.2546 3.8476 1.0416 3.8476 1.0416 2.4446 8 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 7 13 15 16 16 18 18 19 20 21 23 24 25 26 13 16 19 10 11 15 17 17 20 23 24 21 22 22 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C588000000000005801F000001E00000000000C1CE19E063EC0B30C1C00A803B577540082802037022008D821B864D80A20FAC0D5B1872108608600D8C9071889C09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-2-(2-phenyl-3-indolizinyl)ethane-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>S</I>,6<I>S</I>)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,6S)-2,6-dimethylmorpholino]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O3/c1-15-13-23(14-16(2)27-15)22(26)21(25)20-19(17-8-4-3-5-9-17)12-18-10-6-7-11-24(18)20/h3-12,15-16H,13-14H2,1-2H3/t15-,16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PGBFCRAJEVEKLX-HOTGVXAUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(CC(O1)C)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN(C[C@@H](O1)C)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.16304257 27 2 2 0 0 0 0 0 1 -1