68461092 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 8 8 8 7 7 7 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 2 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 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 23 23 23 24 25 25 26 27 27 27 7 19 20 56 21 10 11 13 12 15 16 14 21 27 8 9 28 10 29 30 11 31 32 33 34 35 36 14 20 37 22 23 38 39 40 17 25 18 21 18 24 41 24 26 42 43 44 45 46 47 48 49 50 26 51 52 53 54 55 1 1 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 5 14 20 37 3 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 5.6653 10.6955 11.2924 3.6493 9.67 11.6974 4.9933 4.016 5.2987 3.344 4.6267 10.355 2.9773 11.3755 8.67 9.979 8.361 9.17 6.6426 10.035 10.9944 2 3.2827 7.3456 7.985 6.9645 12.6747 4.804 4.2504 3.4914 5.6785 5.8472 2.9642 2.7954 4.3922 5.1512 9.7468 3.5833 11.3939 11.9892 9.17 9.491 9.6476 2.1312 1.394 1.8688 2.6923 3.472 3.8731 7.1608 8.1834 6.5514 12.8059 13.2806 12.5435 10.4971 1.2014 -1.9078 2.713 -1.0202 0.5752 0.9898 0.4609 0.6726 -0.4913 -0.068 -1.2319 -0.2096 -1.7608 -0.0009 0.5752 1.5262 1.5262 2.114 0.9898 -1.157 1.7585 -1.5491 -2.713 1.7585 -0.2096 -0.0009 1.2014 1.0513 1.2465 1.0032 -0.9814 -0.2024 0.422 -0.3569 -1.8059 -1.5625 -0.3303 -1.892 -0.6206 -0.0887 2.734 -0.8596 -1.6411 -0.9432 -1.4179 -2.1551 -2.9023 -3.3034 -2.5237 2.3503 -0.797 -0.4632 0.5955 1.3327 1.8074 -2.4952 8 8 3 8 8 8 8 8 8 8 8 5 5 12 15 15 16 17 17 19 19 25 15 16 20 17 25 18 18 24 24 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 535 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B30000000000000000000000000000001600000003C588000000000005801F000001E00000800000C3CE19E0632C6F30C1600A8032572540082882027222008D821BE6CD80E76F2C4B5BB967928E6C611D8E987B8D9B39E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(hydroxymethyl)-8-[(1-isopropyl-4-piperidyl)oxy]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(hydroxymethyl)-2-methyl-8-[(1-propan-2-yl-4-piperidinyl)oxy]-3,4-dihydropyrazino[1,2-a]indol-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-[(1-isopropyl-4-piperidyl)oxy]-2-methyl-4-methylol-3,4-dihydropyrazin[1,2-a]indol-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N3O3/c1-14(2)23-8-6-17(7-9-23)27-18-4-5-19-15(10-18)11-20-21(26)22(3)12-16(13-25)24(19)20/h4-5,10-11,14,16-17,25H,6-9,12-13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BNJVHINNQIHABJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.22089180 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)OC2=CC3=C(C=C2)N4C(CN(C(=O)C4=C3)C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)OC2=CC3=C(C=C2)N4C(CN(C(=O)C4=C3)C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.22089180 27 1 0 1 0 0 0 0 1 -1