52473122 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 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 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 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 25 6 7 10 26 11 14 38 14 24 15 25 8 9 11 27 8 28 29 9 30 31 32 33 34 35 12 36 37 13 16 17 15 39 15 19 40 20 41 19 20 21 42 43 22 23 44 45 46 47 48 49 50 25 51 52 1 1 1 1 1 1 1 2 1 2 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 2 1 2 1 1 1 1 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 50 51 52 8.2619 4.6783 2.866 2.866 6.2619 7.7619 7.7619 6.7619 6.7619 9.1279 5.2619 9.9939 4.6783 3.732 3.732 10.86 9.9939 11.726 11.726 10.86 12.592 13.458 12.592 2 2 8.7988 5.9519 8.3445 7.6542 7.6542 8.3445 6.8695 6.1793 6.1793 6.8695 9.5264 8.7294 4.8709 4.8709 10.86 9.457 12.2629 10.86 13.1289 13.768 13.995 13.148 11.972 12.592 13.212 1.4631 1.4631 0.75 -0.0547 -0.25 1.75 0.75 1.616 -0.116 1.616 -0.116 1.25 0.75 0.75 1.5547 0.25 1.25 1.25 -0.25 -0.25 0.75 -0.75 -0.75 -0.25 -1.75 0.25 1.25 0.44 0.2131 1.8281 2.2266 -0.7266 -0.3281 2.2266 1.8281 -0.3281 -0.7266 1.725 1.725 -0.6441 2.144 1.87 -0.56 1.06 -1.37 -1.06 -0.7869 0.06 0.2869 -1.75 -2.37 -1.75 -0.06 1.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 11 12 12 13 14 16 17 18 18 24 11 14 14 24 15 25 13 16 17 15 15 19 20 19 20 25 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B80000000000000000000000000000001600000003C588000000000005801FC00001C00100000000D08C11F043FF0BFC99000A0033667640082802DB112A009D9A03874988868E2C0D9D1942408689002C8C8271080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[1-[(4-isopropylphenyl)methyl]piperidin-1-ium-4-yl]-5H-pyrrolo[2,3-b]pyrazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[1-[(4-propan-2-ylphenyl)methyl]-4-piperidin-1-iumyl]-5H-pyrrolo[2,3-b]pyrazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-4-yl]-5<I>H</I>-pyrrolo[2,3-b]pyrazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-4-yl]-5H-pyrrolo[2,3-b]pyrazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-4-yl]-5H-pyrrolo[2,3-b]pyrazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[1-(4-isopropylbenzyl)piperidin-1-ium-4-yl]-5H-pyrrolo[2,3-b]pyrazine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N4/c1-15(2)17-5-3-16(4-6-17)14-25-11-7-18(8-12-25)19-13-20-21(24-19)23-10-9-22-20/h3-6,9-10,13,15,18H,7-8,11-12,14H2,1-2H3,(H,23,24)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HATMCELTYJHKRK-UHFFFAOYSA-O 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 2021.05.07 335.22357188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H27N4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)C[NH+]2CCC(CC2)C3=CC4=NC=CN=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)C[NH+]2CCC(CC2)C3=CC4=NC=CN=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.22357188 25 0 0 0 0 0 0 0 1 -1