15989139 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 8 8 8 8 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 23 24 24 24 25 25 26 27 27 28 28 29 29 29 30 30 30 31 32 34 34 34 35 35 35 36 36 37 37 37 11 16 33 36 37 8 10 11 11 15 16 33 34 65 9 38 39 13 14 12 17 16 22 18 23 19 24 20 40 41 25 42 21 43 21 44 27 28 29 26 45 46 47 48 49 50 51 26 52 53 31 54 32 55 56 57 58 31 32 33 59 60 35 61 62 36 63 64 66 67 68 69 70 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 67 68 69 70 6.3981 4.666 5.5321 8.9962 4.666 5.5321 7.2641 4.666 4.324 3.8 5.5321 3.8 4.9668 3.3391 6.3981 4.666 2.9061 4.6248 2.9971 6.3981 3.6399 2.9061 5.9517 2.6964 2 2 7.2641 5.5321 3.2979 6.3981 7.2641 5.5321 6.3981 7.2641 8.1301 8.1301 8.9962 5.117 4.0555 6.6101 7.0087 2.9132 5.0233 2.3865 2.9132 6.0594 6.5623 5.844 3.1714 2.2979 2.2215 1.4643 1.4643 7.801 4.9951 2.7153 3.0859 3.8805 7.801 4.9951 7.0521 6.6535 8.3422 8.7407 7.801 7.9181 7.5196 9.6162 8.9962 8.3762 -2.8706 0.1294 3.6294 6.6294 -2.8706 -1.3706 3.6294 -3.8706 -4.8103 -2.3706 -2.3706 -1.3706 -5.5764 -4.9839 -0.8706 -0.8706 -2.9053 -6.516 -5.9236 0.1294 -6.6897 -0.836 -5.4027 -4.2179 -2.3914 -1.3498 0.6294 0.6294 -7.6294 2.1294 1.6294 1.6294 3.1294 4.6294 5.1294 6.1294 7.6294 -4.2961 -3.763 -1.4532 -0.763 -3.5252 -6.991 -6.0313 -0.216 -6.0132 -5.295 -4.7921 -3.8194 -3.743 -4.6165 -2.7035 -1.0377 0.3194 0.3194 -7.4173 -8.212 -7.8414 1.9394 1.9394 5.212 4.5217 4.5468 5.237 3.3194 6.712 6.0217 7.6294 8.2494 7.6294 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 10 10 12 12 13 14 17 18 19 20 20 22 25 27 28 30 30 10 11 11 16 13 14 12 17 16 22 18 19 25 21 21 27 28 26 26 31 32 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 784 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371F07B38000000000000000000000000000000000000003C60C1000000000000B15000001E00100000000C08E1980633C083C004008802255250008200002502000888810864C888203AC0D5918421886A9722C8C9E71888C08EC0000200001200008000040000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]-3-quinazolinyl]methyl]-N-(3-methoxypropyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]methyl]-<I>N</I>-(3-methoxypropyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2,4-bis(oxidanylidene)-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2,4-diketo-1-(2,4,6-trimethylbenzyl)quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H33N3O4/c1-20-16-21(2)26(22(3)17-20)19-32-27-9-6-5-8-25(27)29(35)33(30(32)36)18-23-10-12-24(13-11-23)28(34)31-14-7-15-37-4/h5-6,8-13,16-17H,7,14-15,18-19H2,1-4H3,(H,31,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ONDPCDUDKLBANR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 499.24710654 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H33N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 499.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=C1)C)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCCCOC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=C1)C)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCCCOC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 499.24710654 37 0 0 0 0 0 0 0 1 -1