70235032 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 78 79 17 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 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 20 21 21 23 23 23 24 24 24 25 25 25 26 26 27 28 29 29 30 30 31 31 32 33 33 34 36 36 37 37 38 39 39 39 40 40 40 41 41 41 79 21 29 20 32 39 34 40 35 41 12 15 20 14 17 22 22 26 22 27 27 65 66 13 14 42 16 43 44 19 17 45 46 18 47 48 49 50 19 51 52 53 21 23 54 24 25 55 56 57 58 59 60 61 28 30 28 31 32 33 34 62 35 63 36 37 64 35 38 67 38 68 69 70 71 72 73 74 75 76 77 78 1 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 12 7 13 14 42 3 1 21 2 20 23 54 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 78 79 6.1337 10.1324 10.1324 11.8644 1.4061 1.4061 8.4003 6.6682 4.9362 5.8022 4.9362 8.4003 9.3103 7.5343 7.5343 9.3183 6.6682 8.4162 7.5182 9.2663 9.2663 5.8022 8.4003 8.4003 7.5343 4.0702 4.9362 4.0702 10.1324 3.1762 3.1762 10.9984 9.2663 2.2702 2.2702 10.9984 9.2663 10.1324 12.7304 1.4099 0.5381 8.9348 9.922 9.5148 7.9328 7.1358 9.5319 9.9284 6.4562 6.0577 8.0153 8.8136 6.9777 9.8033 8.9372 9.0203 8.4003 7.7803 7.2243 6.9973 7.8443 3.1834 3.1834 8.7294 5.4731 4.3993 11.5353 8.7294 10.1324 13.0404 13.2674 12.4204 2.0299 1.4123 0.7899 0.8461 0 0.2302 7.1337 0 8.8336 6.8336 9.8336 5.8578 3.8095 6.8336 5.8336 5.8336 4.3336 2.8336 5.8336 5.3268 5.3336 7.3336 4.2852 6.8336 3.7644 4.2922 7.3336 8.3336 5.3336 8.8336 9.8336 8.3336 5.3336 3.8336 4.3336 9.8336 5.8683 3.799 10.3337 10.3337 5.3545 4.3128 11.3337 11.3337 11.8337 10.3337 6.8578 4.3062 6.1478 5.2254 5.9121 7.8086 7.8086 3.7032 4.396 7.4163 6.726 3.2915 3.2884 3.9884 8.0236 9.1436 9.8336 10.4537 9.8336 8.8706 8.0236 7.7967 6.4883 3.179 10.0237 2.5236 2.5236 11.6437 11.6437 12.4537 9.7967 10.6437 10.8706 6.8554 7.4778 6.8602 4.8443 4.6141 3.768 0 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 21 26 26 27 28 29 29 30 31 32 33 34 36 37 22 26 22 27 13 23 28 30 28 31 32 33 34 35 36 37 35 38 38 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 2 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 00000371F07BB8000400000000000000000000000000000000003C7881020000000000B1F400001E00100000000D3CE19E0633F6F7481400A803277274028288292122A00998217EEC988F6EB2C4F9DF973C2AEEC61BDAE827B0D0130E20400102000240004080020400048000000000000000 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H37N5O5.ClH/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);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JKSWTKSHIWJPMU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.2561470 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H38ClN5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.1 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.Cl 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.Cl 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 2021.05.07 583.2561470 41 2 0 2 0 0 0 0 2 -1