68502516 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 8 8 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 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 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 25 25 26 27 27 28 29 29 30 31 32 32 32 21 27 24 27 30 32 9 16 17 6 15 18 14 23 30 26 28 10 11 33 12 34 35 13 36 37 14 38 39 14 15 40 19 20 41 42 43 23 25 21 44 22 45 24 24 46 26 28 47 29 48 49 50 31 51 31 52 53 54 55 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 9 4 10 11 33 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 3.8047 2.1953 6.5301 4 3 2.1953 4.76 3 3.5 2.5 4 2 3.5 2.5 3.8047 3.5 5 3 4 2.5 3.5 2 3.866 2.5 2.134 3.866 3 2.134 4.76 5.666 5.666 7.3981 4.12 1.9174 2.6077 4.475 4.475 1.525 1.525 4.394 5 5.62 5 4.62 2.19 1.38 1.597 2.5853 3.4147 1.597 4.7528 6.2018 7.706 7.9362 7.0901 -5.0616 -5.0616 3.5864 -1.5173 2.6106 2.027 3.5759 5.6106 -0.6513 -0.6513 0.2147 0.2147 1.0808 1.0808 2.027 -2.3834 -1.5173 3.6106 -3.2494 -2.3834 -4.1154 -3.2494 4.1106 -4.1154 4.1106 5.1106 -5.6452 5.1106 5.6452 4.0898 5.1314 4.0831 -0.6513 -0.8634 -1.2619 -0.1838 0.6132 0.6132 -0.1838 2.2196 -2.1373 -1.5173 -0.8973 -3.2494 -1.8464 -3.2494 3.8006 -6.1061 -6.1061 5.4206 6.2652 5.4435 3.545 4.391 4.6212 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 8 9 13 13 16 16 18 18 19 20 21 22 23 25 26 29 30 6 15 14 23 30 26 28 4 14 15 19 20 23 25 21 22 24 24 26 28 29 31 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 655 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07BB0000000000000000000000000000001624000003C7881000000000058B1FE00001E00080000000C2CC19E073ECEB3081400A20334674400928C2431B22018D8203EFC981D66E2C4F1DBB4B42A66C819CEE807B0D0A30E00400002000040000081008400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-N-methyl-4,5,6,7-tetrahydroindazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-N-methyl-4,5,6,7-tetrahydroindazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-<I>N</I>-methyl-4,5,6,7-tetrahydroindazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-N-methyl-4,5,6,7-tetrahydroindazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-N-methyl-4,5,6,7-tetrahydroindazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzodioxol-5-yl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H23N5O3/c1-28(17-4-7-21-22(12-17)32-14-31-21)16-3-5-18-15(11-16)13-29(27-18)20-9-10-25-19-6-8-23(30-2)26-24(19)20/h4,6-10,12-13,16H,3,5,11,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LHFMWCOYUITPIV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.18008961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CCC2=NN(C=C2C1)C3=C4C(=NC=C3)C=CC(=N4)OC)C5=CC6=C(C=C5)OCO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CCC2=NN(C=C2C1)C3=C4C(=NC=C3)C=CC(=N4)OC)C5=CC6=C(C=C5)OCO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.18008961 32 1 0 1 0 0 0 0 1 -1