70003716 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 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 16 17 18 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 11 17 21 12 14 16 5 6 10 28 7 29 30 8 31 32 9 33 34 9 35 36 37 38 11 39 40 12 13 15 18 15 17 41 19 42 20 43 44 45 20 46 47 22 48 49 23 24 25 50 26 51 27 52 27 53 54 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 2 1 1 2 1 2 1 1 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 5.1871 3.732 4.5981 7.1441 6.4763 8.1226 6.787 8.4333 7.7654 6.8335 5.855 5.5443 6.1279 4.5981 5.5443 3.732 3.732 7.1279 2.866 2.866 2.866 2.866 3.732 2 3.732 2 2.866 6.5374 6.0937 5.9294 8.7364 8.1432 6.1731 6.7664 8.8158 8.9802 7.5342 8.2918 7.4473 6.854 5.7369 3.732 7.1279 7.7479 7.1279 2.3291 2.3291 2.2554 2.654 4.269 1.4631 4.269 1.4631 2.866 -2.843 1.6565 -0.8435 -3.2555 -3.9998 -3.4617 -4.9503 -4.4122 -5.1565 -2.305 -2.0987 -1.1482 -0.3435 0.1565 0.4612 -1.3435 0.6565 -0.3435 -0.8435 0.1565 2.1565 3.1565 3.6565 3.6565 4.6565 4.6565 5.1565 -3.1276 -3.5119 -4.2918 -3.3743 -2.842 -5.0376 -5.57 -4.9001 -4.1202 -5.7318 -5.4842 -2.2176 -1.6853 1.0506 -1.9635 -0.9635 -0.3435 0.2765 -1.1535 0.4665 2.2642 1.5739 3.3465 3.3465 4.9665 4.9665 5.7765 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 12 13 14 14 16 17 19 22 22 23 24 25 26 12 14 16 13 15 15 17 19 20 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 481 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000000001600000003C608000000000005801F000001E00000000000D0CE19E063EC6B30C1C00A803B477440482882037622008D821BF6CD80E26F2C4B5BB873928E4C011D8E907B8D9E39E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(8-benzyloxy-2-methyl-indolizin-3-yl)-2-cyclohexyl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-1-(2-methyl-8-phenylmethoxy-3-indolizinyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-1-(2-methyl-8-phenylmethoxyindolizin-3-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-1-(2-methyl-8-phenylmethoxyindolizin-3-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-1-(2-methyl-8-phenylmethoxy-indolizin-3-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(8-benzoxy-2-methyl-indolizin-3-yl)-2-cyclohexyl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27NO2/c1-18-15-21-23(27-17-20-11-6-3-7-12-20)13-8-14-25(21)24(18)22(26)16-19-9-4-2-5-10-19/h3,6-8,11-15,19H,2,4-5,9-10,16-17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KYHMUUOUTYJSAB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.204179104 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)CC4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)CC4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.204179104 27 0 0 0 0 0 0 0 1 -1