68849110 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 8 8 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 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 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 17 18 18 20 20 21 21 22 22 22 23 24 24 26 26 27 27 28 28 29 29 30 30 31 32 32 32 16 22 14 19 44 19 23 32 8 9 12 25 47 48 10 14 11 13 11 15 19 16 33 17 34 18 35 36 37 17 38 20 21 23 39 24 40 26 41 42 25 25 43 27 28 29 45 30 46 31 49 31 50 51 52 53 54 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 5.4641 8.6512 8.6512 10.2976 11.8974 8.0622 13.2331 9.0084 8.0622 9.592 9.0084 7.1962 7.1962 9.3191 10.592 6.3301 6.3301 10.2976 9.3191 10.6082 10.9654 4.5981 11.5867 11.9439 12.2546 3.732 2.866 3.732 2 2.866 2 11.2296 7.1962 7.1962 10.592 11.212 10.592 5.7932 10.1942 10.7728 4.9966 4.1996 12.358 8.8438 2.866 4.269 13.6471 13.4257 1.4631 2.866 1.4631 10.7681 10.8155 11.691 -0.1379 -1.6375 3.3616 2.8236 -3.2066 0.3621 -1.718 0.0573 1.3621 0.8621 1.6668 -0.1379 1.8621 -0.8932 0.8621 0.3621 1.3621 -1.0994 2.6173 -2.0499 -0.3551 0.3621 -2.2561 -0.5613 -1.5118 -0.1379 0.3621 -1.1379 -0.1379 -1.6379 -1.1379 -3.951 -0.7579 2.4821 0.2421 0.8621 1.4821 1.6721 -2.5114 0.2342 0.837 0.837 -0.0998 3.951 0.9821 -1.4479 -1.2566 -2.3074 0.1721 -2.2579 -1.4479 -3.5369 -4.4124 -4.365 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 8 9 9 10 12 13 16 18 18 20 21 23 24 26 26 27 28 29 30 8 9 12 10 11 13 11 16 17 17 20 21 23 24 25 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 667 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003C608000000000005801F400001E00100800000C0CE19E063ECEB34C1E00A803B4F74C0482882037622008D821BF6CD80E26FAC4B5BB8779A8E6D011D8F9C7BEDFF3BE88000100000010001000020000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-amino-3-methoxy-benzoyl)-6-benzyloxy-2-methyl-indolizine-1-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4-amino-3-methoxyphenyl)-oxomethyl]-2-methyl-6-phenylmethoxy-1-indolizinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-amino-3-methoxybenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-amino-3-methoxybenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-azanyl-3-methoxy-phenyl)carbonyl-2-methyl-6-phenylmethoxy-indolizine-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-amino-3-methoxy-benzoyl)-6-benzoxy-2-methyl-indolizine-1-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H22N2O5/c1-15-22(25(29)30)20-11-9-18(32-14-16-6-4-3-5-7-16)13-27(20)23(15)24(28)17-8-10-19(26)21(12-17)31-2/h3-13H,14,26H2,1-2H3,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GUSJUMVUGDFWPM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.15287181 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H22N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N2C=C(C=CC2=C1C(=O)O)OCC3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N2C=C(C=CC2=C1C(=O)O)OCC3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.15287181 32 0 0 0 0 0 0 0 1 -1