13457798 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 73 74 75 76 77 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 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 34 35 35 36 36 37 13 26 21 5 6 7 15 17 22 8 38 39 9 40 41 10 42 43 11 44 45 12 46 47 13 48 49 18 50 51 19 52 53 54 55 15 16 20 21 17 24 23 56 57 58 59 60 61 29 30 25 27 62 28 63 64 65 66 31 32 33 34 28 67 68 35 69 36 70 33 71 34 72 73 74 37 75 37 76 77 1 1 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 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 6.0071 9.6569 5.2927 7.4216 5.6034 4.3142 5.9605 4.9355 3.6464 5.6499 5.2462 2.6678 6.3177 8.9514 8.3678 8.3678 7.4216 4.5783 2 9.9514 8.6784 6.5555 6.5555 8.6784 8.0106 6.6749 5.6895 5.6895 10.4514 10.4514 7.0321 8.3212 6.3642 7.6534 11.4514 11.4514 11.9514 5.9859 6.1503 4.5454 3.7878 6.3431 6.5075 4.553 4.3886 3.4151 4.1727 5.2673 5.103 5.6287 5.7931 2.8991 2.1415 6.7003 6.8646 4.1169 4.1643 5.0398 1.5385 1.5859 2.4615 6.5555 6.5555 9.2678 8.871 8.0891 5.1526 5.1526 10.1414 10.1414 6.8395 8.9279 5.7576 7.846 11.7614 11.7614 12.5714 0.1458 2.9168 -3.2439 4.3783 -4.1944 -3.0376 -2.4996 -4.9387 -3.7819 -1.549 -5.8892 -3.5757 -0.8047 4.8783 4.0735 5.683 5.3783 -6.6335 -4.32 4.8783 3.123 3.8782 5.8783 6.6335 2.3787 0.8901 4.3783 5.3783 4.0122 5.7443 2.5849 1.4282 1.8406 0.6839 4.0122 5.7443 4.8783 -4.6823 -3.9024 -2.4624 -2.71 -2.9875 -2.2075 -4.4508 -5.2307 -4.3572 -4.1096 -1.0611 -1.841 -6.3771 -5.5972 -3.0005 -3.2481 -1.2926 -0.5127 -6.2194 -7.095 -7.0476 -3.906 -4.7815 -4.7341 3.2582 6.4982 6.4409 7.2228 6.8261 4.0682 5.6882 3.4753 6.2812 3.1742 1.3003 1.9685 0.0945 3.4753 6.2812 4.8783 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 14 14 16 17 20 20 22 23 25 25 26 26 27 29 30 31 32 35 36 15 17 22 15 16 17 23 29 30 27 28 31 32 33 34 28 35 36 33 34 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 647 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F30000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0CE19E063EC6B30C1C00A803B477440082882037222008D821BE6CD80C26F2C4B5BB863928E6C011C8E98798CDE0DEA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenyl-indolizin-3-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenyl-3-indolizinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenylindolizin-3-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenylindolizin-3-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenyl-indolizin-3-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[3-(dibutylamino)propoxy]phenyl]-(1-methyl-2-phenyl-indolizin-3-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H40N2O2/c1-4-6-21-34(22-7-5-2)23-13-25-37-29-19-17-28(18-20-29)33(36)32-31(27-14-9-8-10-15-27)26(3)30-16-11-12-24-35(30)32/h8-12,14-20,24H,4-7,13,21-23,25H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CNYGDGSMKJKABR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.308978523 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H40N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C=CC=C3)C)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C=CC=C3)C)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.308978523 37 0 0 0 0 0 0 0 1 -1