10117987 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 60 61 62 63 64 65 66 8 8 8 7 7 7 7 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 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 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 26 26 27 27 30 31 32 32 32 33 33 34 34 35 35 36 37 37 37 28 32 31 36 34 37 13 14 17 15 16 19 7 18 20 24 11 25 29 20 29 25 30 30 29 55 56 15 38 39 16 40 41 42 43 44 45 18 46 47 48 49 21 22 23 26 50 27 51 24 25 52 28 53 28 54 31 33 34 57 58 35 59 60 61 36 62 63 64 65 66 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 4.5783 12.5468 2.3107 6.4423 5.821 8.0421 7.4585 10.7204 9.8544 10.0636 11.4574 11.5864 7.1102 5.4638 6.7995 5.1531 6.753 7.7315 5.5103 8.9884 6.1782 4.5318 8.9884 8.0421 9.8544 5.8675 4.2212 4.889 10.7204 11.0523 11.5523 3.5998 11.1456 3.2892 11.8887 12.7547 2 7.4927 7.6571 4.85 5.4432 7.4133 6.8201 4.7706 4.6062 6.1392 6.7324 8.3453 7.752 6.7848 4.1178 7.8495 6.2816 3.6145 11.5864 12.1234 2.986 3.5793 10.5391 3.903 3.3097 11.8239 13.3211 2.5893 1.8074 1.4107 5.4126 -6.2479 6.7756 -0.2905 1.6105 -2.3978 -3.2025 -3.7025 -2.2025 -5.1743 -4.3696 -2.2025 0.4538 -0.0843 1.4043 0.8662 -1.241 -1.4473 2.561 -2.7025 3.3053 2.7673 -3.7025 -4.0072 -4.2025 4.2559 3.7178 4.4621 -2.7025 -5.2774 -6.1434 5.6188 -7.057 6.5693 -7.7261 -7.2261 7.7261 -0.0341 0.7458 -0.1716 -0.704 1.4916 2.024 1.3541 0.5742 -1.3284 -1.8607 -1.3599 -0.8276 3.1775 2.3058 -4.5966 4.7173 3.8456 -1.5825 -2.5125 5.5315 4.9992 -7.1859 6.6567 7.189 -8.3427 -7.4783 7.9187 8.3154 7.5335 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 8 8 8 9 9 10 10 11 19 19 20 21 22 23 23 26 27 31 33 35 31 36 7 20 24 11 25 29 20 29 25 30 30 21 22 23 26 27 24 25 28 28 33 35 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 722 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BF000000000000000000000000000000162C480003C588000000000005801FE00001E00180000000C0CE19B063FF6DF481440AA02BE77E404928C2B27A2A01DD821AE6CD88F6EB2C4FDFB97BD28FCC813DAE9A7B851020000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-furyl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-furanyl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]-1-piperazinyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.0<SUP>2,6</SUP>]dodeca-1(9),2,4,7,11-pentaen-7-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-furyl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazino]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DTYWJKSSUANMHD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 503.23933582 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H29N9O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 503.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 125 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 503.23933582 37 0 0 0 0 0 0 0 1 -1