653975 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 23 24 24 25 12 13 7 8 9 14 15 16 11 14 41 15 18 26 10 27 28 12 29 30 13 31 32 11 33 34 35 36 37 38 39 40 17 20 18 21 19 42 22 20 23 26 24 43 25 44 45 46 47 25 48 49 1 1 1 1 1 1 1 1 1 1 1 2 1 3 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 2 1 1 1 1 1 1 1 1 1 2 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 5.4334 6.0733 5.0274 5.3923 4.5274 6.9478 6.3933 6.7338 5.0928 5.7328 6.0528 6.4138 4.7728 5.7123 5.3364 4.0274 6.7328 3.7183 7.0547 6.3518 3.3424 2.7029 8.0321 2.3219 2 6.6498 6.9374 6.7807 7.2778 7.1212 5.0784 4.4799 5.1888 5.3455 6.5968 6.4402 6.4283 7.0268 4.2288 4.3855 4.7844 7.1459 3.5408 2.5182 8.1633 8.638 7.9008 1.9088 1.394 -5.058 -3.1631 1.9655 0.2334 3.5044 5.058 -2.2157 -3.914 -3.3597 -1.4649 -0.5175 -4.8614 -4.3071 1.1808 2.9166 1.9655 1.3895 2.9166 2.3802 3.1488 1.1808 3.1488 2.5918 1.3895 2.3802 4.1034 -2.5131 -1.7316 -4.2114 -3.4298 -2.7399 -3.2663 -1.1675 -1.949 -0.8148 -0.0333 -5.4812 -4.9548 -4.0098 -4.7913 0.1115 0.9272 0.5934 3.7407 1.9859 2.7231 3.1978 0.9272 2.5114 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 5 5 14 15 16 16 17 18 19 21 22 24 14 15 16 15 18 17 20 18 21 19 22 20 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 514 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C588000000000005801FC00001E00100000000C08E19F0633F0BFCC1C00B00726626400A2802D2112A00998A03874988AE8E2C0D991972008689002D8C82F1000000E80000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-1-(3-morpholinopropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-1-[3-(4-morpholinyl)propylamino]-4-pyrido[1,2-a]benzimidazolecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-1-(3-morpholinopropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N5O/c1-15-13-19(22-7-4-8-24-9-11-26-12-10-24)25-18-6-3-2-5-17(18)23-20(25)16(15)14-21/h2-3,5-6,13,22H,4,7-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FCBWSZQDQYVMJC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.19026037 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCCN4CCOCC4)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCCN4CCOCC4)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.19026037 26 0 0 0 0 0 0 0 1 -1