16191988 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 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 24 24 25 25 27 27 28 28 29 30 30 31 31 32 33 33 33 15 26 7 11 15 8 13 39 18 26 50 14 30 8 14 34 9 10 12 11 35 36 37 38 13 24 25 27 22 17 18 23 19 40 41 20 21 42 43 21 44 45 46 47 23 26 48 28 49 29 51 31 52 29 53 54 32 33 32 55 56 57 58 59 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 7 3 8 14 34 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 57 58 59 8.3374 7.4214 7.0547 4.5274 9.0707 7.6255 6.3518 5.3364 5.0274 5.7123 6.7328 4.0274 3.7183 6.6498 8.0321 10.3534 11.3679 10.048 12.0738 10.736 11.7557 8.704 9.6814 3.3424 2.7029 8.3987 5.9721 2.3219 2 7.9235 6.2701 7.2458 8.8991 6.957 5.1824 5.9387 6.7513 7.3466 4.5274 11.889 11.1261 12.6231 12.4511 10.2073 10.9646 11.7766 12.3698 9.8707 3.5408 8.8814 2.5182 5.3672 1.9088 1.394 5.8499 7.4305 9.035 9.5041 8.7632 0.7538 -2.103 -0.4102 0.7141 -2.6318 1.5323 0.3585 0.1263 -0.8248 -1.6095 -1.4008 -0.8248 0.1263 1.3131 -0.1985 -1.4679 -1.2318 -2.4202 -1.9977 -3.2022 -2.9896 -0.939 -0.7274 -1.6095 0.3585 -1.8913 2.0484 -1.4008 -0.4102 2.4869 3.003 3.2222 2.7061 0.4933 -1.9313 -2.1867 -2.0205 -1.4887 1.3341 -0.8958 -0.6609 -2.2853 -1.5058 -3.5261 -3.7786 -3.6093 -3.0751 -0.137 -2.1969 -3.2222 0.9504 1.9125 -1.8632 -0.2789 3.4589 3.8141 2.1012 2.842 3.311 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 8 9 12 12 13 14 16 16 22 22 24 25 27 28 30 31 8 13 18 26 14 30 14 9 12 13 24 25 27 18 23 23 26 28 29 31 29 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 879 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C588102000000005881FC00001E00100000000C28C19E0432C0F3C99000A803257254008280202102200899213864D80860EAC8D191942008609600C8C9871080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(6-methyl-2-pyridyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-oxomethyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(6-methylpyridin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-5,6,7,8-tetrahydro-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(6-methylpyridin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[1-(6-methylpyridin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(6-methyl-2-pyridyl)-1,3,4,9-tetrahydro-beta-carboline-2-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H26N4O2/c1-16-7-6-12-23(28-16)25-24-19(18-9-3-5-11-22(18)29-24)13-14-31(25)27(33)20-15-17-8-2-4-10-21(17)30-26(20)32/h3,5-7,9,11-12,15,25,29H,2,4,8,10,13-14H2,1H3,(H,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GEQSTNCVOFMQPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.20557608 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H26N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)C2C3=C(CCN2C(=O)C4=CC5=C(CCCC5)NC4=O)C6=CC=CC=C6N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)C2C3=C(CCN2C(=O)C4=CC5=C(CCCC5)NC4=O)C6=CC=CC=C6N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.20557608 33 1 0 1 0 0 0 0 1 -1