70168331 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 67 68 69 70 71 72 73 74 75 76 77 8 8 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 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 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 19 20 20 22 22 22 23 23 23 24 24 24 25 25 26 27 28 28 29 29 30 30 31 32 32 33 35 35 36 36 37 38 38 38 39 39 39 40 40 40 20 28 19 31 38 33 39 34 40 11 14 19 13 16 21 21 25 21 26 26 64 65 12 13 41 15 42 43 18 16 44 45 17 46 47 48 49 18 50 51 52 20 22 53 23 24 54 55 56 57 58 59 60 27 29 27 30 31 32 33 61 34 62 35 36 63 34 37 66 37 67 68 69 70 71 72 73 74 75 76 77 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 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 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 11 6 12 13 41 3 1 20 1 19 22 53 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 11.5942 11.5942 13.3263 2.868 2.868 9.8622 8.1301 6.3981 7.2641 6.3981 9.8622 10.7722 8.9962 8.9962 10.7802 8.1301 9.8781 8.9801 10.7282 10.7282 7.2641 9.8622 9.8622 8.9962 5.532 6.3981 5.532 11.5942 4.6381 4.6381 12.4602 10.7282 3.732 3.732 12.4602 10.7282 11.5942 14.1923 2.8718 2 10.3967 11.3838 10.9767 9.3947 8.5976 10.9938 11.3902 7.9181 7.5195 9.4772 10.2754 8.4396 11.2651 10.3991 10.4822 9.8622 9.2422 8.6862 8.4592 9.3062 4.6453 4.6453 10.1913 6.935 5.8611 12.9972 10.1913 11.5942 14.5023 14.7292 13.8823 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 1.655 -0.345 2.655 -1.3208 -3.3692 -0.345 -1.345 -1.345 -2.845 -4.345 -1.345 -1.8518 -1.845 0.155 -2.8934 -0.345 -3.4143 -2.8865 0.155 1.155 -1.845 1.655 2.655 1.155 -1.845 -3.345 -2.845 2.655 -1.3103 -3.3797 3.155 3.155 -1.8242 -2.8658 4.155 4.155 4.655 3.155 -0.3209 -2.8725 -1.0309 -1.9532 -1.2666 0.6299 0.6299 -3.4755 -2.7826 0.2376 -0.4527 -3.8872 -3.8902 -3.1903 0.845 1.965 2.655 3.275 2.655 1.6919 0.845 0.6181 -0.6904 -3.9996 2.845 -4.655 -4.655 4.465 4.465 5.275 2.6181 3.465 3.6919 -0.3232 0.2991 -0.3185 -2.3344 -2.5646 -3.4106 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 20 25 25 26 27 28 28 29 30 31 32 33 35 36 21 25 21 26 12 22 27 29 27 30 31 32 33 34 35 36 34 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 889 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000000000000000000000000000000000000003C7881020000000000B1F400001E00100000000D3CE19E0633F6F7481400A803277274028288292122A00998217EEC988F6EB2C4F9DF973C2AEEC61BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,6,7,8,8a-hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-butan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2,3,6,7,8,8a-hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-1-butanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,6,7,8,8<I>a</I>-hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methylbutan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,6,7,8,8a-hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methylbutan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,6,7,8,8a-hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-butan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,6,7,8,8a-hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-butan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H37N5O5/c1-18(2)27(40-24-13-9-8-12-23(24)37-3)29(36)34-14-15-35(22-11-7-6-10-21(22)34)30-32-20-17-26(39-5)25(38-4)16-19(20)28(31)33-30/h8-9,11-13,16-18,21,27H,6-7,10,14-15H2,1-5H3,(H2,31,32,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 REUFJBGIYHWPFD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.27946930 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H37N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C(=O)N1CCN(C2=CCCCC21)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC)OC5=CC=CC=C5OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C(=O)N1CCN(C2=CCCCC21)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC)OC5=CC=CC=C5OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.27946930 40 2 0 2 0 0 0 0 1 -1