69782633 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 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 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 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 17 17 18 19 20 20 21 21 22 24 24 24 25 25 25 22 24 23 25 8 14 16 9 15 36 16 17 16 18 18 43 44 9 10 26 11 27 12 28 29 13 30 31 13 32 33 34 35 15 37 38 39 40 19 20 19 21 22 41 23 42 23 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 1 2 1 1 1 1 2 1 1 1 1 1 1 8 3 9 10 26 1 1 9 4 11 8 27 2 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 2.868 2.868 8.1301 9.8622 6.3981 7.2641 6.3981 8.9962 9.8622 8.9801 10.7722 9.8781 10.7802 8.1301 8.9962 7.2641 5.532 6.3981 5.532 4.6381 4.6381 3.732 3.732 2.8718 2 8.2568 10.595 8.3709 8.7621 11.3838 10.9767 9.4772 10.2754 10.9938 11.3902 10.3991 7.9181 7.5195 9.3947 8.5976 4.6453 4.6453 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 0.9292 -1.1192 0.905 1.905 0.905 -0.595 -2.095 0.405 0.905 -0.6365 0.3982 -1.1643 -0.6434 1.905 2.405 0.405 0.405 -1.095 -0.595 0.9397 -1.1297 0.4258 -0.6158 1.9291 -0.6225 -0.0143 1.3357 -0.521 -1.2169 0.2968 0.9834 -1.6372 -1.6402 -1.2255 -0.5326 2.215 2.4876 1.7973 2.88 2.88 1.5596 -1.7496 -2.405 -2.405 1.9268 2.5491 1.9315 -0.0844 -0.3146 -1.1606 8 8 8 8 6 6 8 8 8 8 8 8 8 5 5 6 6 8 9 17 17 18 19 20 21 22 16 17 16 18 26 27 19 20 19 21 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F000001E00100000000C2CC19E0633F6F7C81400A003266264008288292122A00198A03EEC988D6EA2C4F8DB94342A6ED01BCAE827B0D0130E20400102000240004080020400048040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydro-2<I>H</I>-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H25N5O2/c1-24-15-9-11-13(10-16(15)25-2)21-18(22-17(11)19)23-8-7-20-12-5-3-4-6-14(12)23/h9-10,12,14,20H,3-8H2,1-2H3,(H2,19,21,22)/t12-,14+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ISQDTGONOPZFAB-GXTWGEPZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.20082506 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H25N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCNC4C3CCCC4)N)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN[C@@H]4[C@H]3CCCC4)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 85.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.20082506 25 2 2 0 0 0 0 0 1 -1