60059963 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 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 24 24 25 25 26 26 26 27 28 28 29 29 30 30 31 31 32 32 33 18 26 17 20 52 23 8 10 14 23 53 54 8 9 11 12 10 17 15 13 34 35 16 36 37 20 38 39 19 40 18 41 21 22 23 19 42 43 44 24 45 25 46 27 47 27 48 28 49 50 51 29 30 31 55 32 56 33 57 33 58 59 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 55 56 57 58 59 5.4641 10.2976 12.592 7.6727 8.0622 8.9619 9.592 9.0084 9.0084 8.0622 10.592 9.3191 11.092 7.1962 7.1962 10.2976 9.3191 6.3301 6.3301 12.092 10.9654 10.6082 8.6512 11.9439 11.5867 4.5981 12.2546 3.732 2.866 3.732 2 2.866 2 10.4843 11.1746 8.7052 9.2985 11.1997 10.5094 7.1962 7.1962 5.7932 11.9843 12.6746 10.7728 10.1942 12.358 11.7793 4.1996 4.9966 12.8613 13.212 8.5478 9.5686 2.866 4.269 1.4631 2.866 1.4631 0.6033 1.5648 1.3354 1.8967 -0.8967 3.0534 -0.3967 -1.2014 0.4081 0.1033 -0.3967 -2.1519 0.4694 -1.3967 0.6033 -2.3581 1.3586 0.1033 -0.8967 0.4694 -1.6138 -3.3087 2.1029 -1.82 -3.5149 0.1033 -2.7706 0.6033 0.1033 1.6033 0.6033 2.1033 1.6033 -1.0072 -0.6087 -2.2393 -2.7716 1.0799 0.6814 -2.0167 1.2233 -1.2067 -0.1412 0.2573 -1.0245 -3.7701 -1.3586 -4.1042 -0.3716 -0.3716 -2.8984 1.3354 3.5149 3.1813 -0.5167 1.9133 0.2933 2.7233 1.9133 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 7 7 9 10 14 15 16 16 18 21 22 24 25 28 28 29 30 31 32 8 10 14 8 9 10 15 19 18 21 22 19 24 25 27 27 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 644 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003C608000000000005801F400001E00100800000C0CE19E063CC6B34C1E00A803B577540082882035222008D821BE6CD80C367AC4B59B8679A8E6C019C8E9479CDDF3DE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-benzyl-7-benzyloxy-2-(3-hydroxypropyl)indolizin-1-yl]-2-oxo-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3-hydroxypropyl)-7-phenylmethoxy-3-(phenylmethyl)-1-indolizinyl]-2-oxoacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-benzyl-2-(3-hydroxypropyl)-7-phenylmethoxyindolizin-1-yl]-2-oxoacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-benzyl-2-(3-hydroxypropyl)-7-phenylmethoxyindolizin-1-yl]-2-oxoacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxidanylidene-2-[2-(3-oxidanylpropyl)-7-phenylmethoxy-3-(phenylmethyl)indolizin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[7-benzoxy-3-benzyl-2-(3-hydroxypropyl)indolizin-1-yl]-2-keto-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H26N2O4/c28-27(32)26(31)25-22(12-7-15-30)23(16-19-8-3-1-4-9-19)29-14-13-21(17-24(25)29)33-18-20-10-5-2-6-11-20/h1-6,8-11,13-14,17,30H,7,12,15-16,18H2,(H2,28,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YHAYVXCXDXUEPC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.18925731 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H26N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC2=C(C(=C3N2C=CC(=C3)OCC4=CC=CC=C4)C(=O)C(=O)N)CCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC2=C(C(=C3N2C=CC(=C3)OCC4=CC=CC=C4)C(=O)C(=O)N)CCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.18925731 33 0 0 0 0 0 0 0 1 -1