46951386 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 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 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 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 8 9 11 10 14 37 14 24 15 25 6 7 10 26 8 27 28 9 29 30 31 32 33 34 12 13 35 36 15 38 16 17 15 19 39 20 40 19 20 21 41 42 22 23 43 44 45 46 47 48 49 25 50 51 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 8.2619 4.6783 2.866 2.866 6.2619 6.7619 6.7619 7.7619 7.7619 5.2619 9.2619 4.6783 9.7619 3.732 3.732 10.7619 9.2619 10.7619 11.2619 9.7619 11.2619 12.2619 10.7619 2 2 5.9519 6.8695 6.1793 6.1793 6.8695 8.3445 7.6542 7.6542 8.3445 9.1542 9.8445 4.8709 4.8709 11.0719 8.6419 11.8819 9.4519 10.6419 12.2619 12.8819 12.2619 11.2988 10.4519 10.2249 1.4631 1.4631 -1.468 -2.2728 -2.468 -0.468 -1.468 -0.602 -2.3341 -0.602 -2.3341 -1.468 -1.468 -0.6633 -0.602 -1.968 -0.968 -0.602 0.264 1.13 0.264 1.13 1.9961 1.9961 2.8621 -1.968 -0.968 -2.005 0.0086 -0.39 -2.5461 -2.9446 -0.39 0.0086 -2.9446 -2.5461 -2.0786 -1.6801 -2.8621 -0.074 -1.1389 0.264 0.264 1.667 1.9961 1.3761 1.9961 2.6161 3.1721 3.399 2.5521 -2.278 -0.658 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 10 12 13 13 14 16 17 18 18 24 10 14 14 24 15 25 12 15 16 17 15 19 20 19 20 25 0 Compound Canonicalized 5 2021.05.07 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 3 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 00000371E07B80000000000000000000000000000001600000003C588000000000005801FC00001C00100000000D08C11F043FF0BFC99000A0033667640082802DB112A009D9203874988868E2C0D9D1942408689002C8C8271080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[1-[(4-isopropylphenyl)methyl]-4-piperidyl]-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-piperidinyl]-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-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-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-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)-4-piperidyl]-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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HATMCELTYJHKRK-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 2021.05.07 334.21574685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)CN2CCC(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)CN2CCC(CC2)C3=CC4=NC=CN=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.21574685 25 0 0 0 0 0 0 0 1 -1