70354972 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 17 17 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 17 18 19 19 19 20 20 20 22 22 22 23 23 24 24 25 25 26 54 55 21 10 11 22 7 15 36 16 18 24 8 9 27 10 28 29 11 30 31 32 33 34 35 13 14 18 16 17 15 37 38 39 40 21 19 41 42 23 20 43 44 21 45 46 47 48 49 25 50 26 51 26 52 53 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 6.5021 5.2414 9.5705 6.9724 6.6064 7.8384 7.8384 8.7044 8.7044 9.5705 6.1064 5.2974 6.1064 6.9724 5.6064 4.2819 6.9154 3.579 3.9009 4.9214 10.4365 7.9308 7.2913 8.6337 8.3118 7.3015 7.6264 7.2278 8.3059 9.103 9.103 8.3059 9.7825 10.1811 6.4355 5.8943 5.4958 7.1844 7.583 4.5216 3.7596 3.1998 3.0308 3.2872 3.8824 10.7465 10.9734 10.1265 8.1156 7.0929 9.2397 8.7249 1 7.5021 5.1694 0 2.5386 9.8096 8.3095 4.2707 8.8096 9.8096 8.3095 10.3095 8.8096 5.8096 5.2218 6.8096 7.3096 4.2707 5.454 5.2218 4.6853 3.6947 3.486 10.3095 5.454 3.486 4.6853 3.6947 9.1195 10.3922 9.7019 7.8346 7.8346 10.7845 10.7845 8.2269 8.9172 8.6195 7.3922 6.7019 6.7269 7.4172 6.0258 5.788 5.1758 4.3957 3.6068 3.075 9.7726 10.6195 10.8465 6.0458 2.8986 4.8166 3.2323 5.1694 0 8 8 8 8 8 8 8 8 8 8 6 6 6 12 12 13 18 23 24 25 16 18 24 13 18 16 23 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 446 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000600000000000000000000000001600000003C588000000000005801E000001E00100000000C2CC19E043EC0B3CC1800A803B477440082802037022008D8A1B864D80820F2C0D5B1842108609000C8C9071889C09E80000000000000000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-[2-[(1-methyl-4-piperidyl)amino]ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-[2-[(1-methyl-4-piperidinyl)amino]ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1<I>H</I>-pyrido[1,2-a]indol-4-one;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-[2-[(1-methyl-4-piperidyl)amino]ethyl]-2,3-dihydro-1H-pyrid[1,2-a]indol-4-one;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H27N3O.2ClH/c1-22-13-9-15(10-14-22)21-11-8-16-17-5-4-7-19(24)20(17)23-12-3-2-6-18(16)23;;/h2-3,6,12,15,21H,4-5,7-11,13-14H2,1H3;2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGRSXSOKJLXNMH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.1687679 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H29Cl2N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(CC1)NCCC2=C3C=CC=CN3C4=C2CCCC4=O.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(CC1)NCCC2=C3C=CC=CN3C4=C2CCCC4=O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.1687679 26 0 0 0 0 0 0 0 3 -1