69689129 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 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 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 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 31 32 33 33 34 34 35 35 35 36 38 38 38 39 39 39 25 35 36 38 37 39 12 13 16 14 20 21 21 29 21 30 30 69 70 10 11 14 15 12 40 41 13 42 43 44 45 46 47 48 49 17 18 19 50 51 22 52 23 53 25 26 54 55 56 24 57 24 58 59 27 28 60 32 61 32 62 31 33 31 34 63 36 64 37 65 66 67 68 37 71 72 73 74 75 76 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 71 72 73 74 75 76 11.4942 2 2 9.9942 7.2622 5.5301 6.3961 5.5301 8.9942 8.4942 9.9942 8.9942 10.4942 8.1282 8.9942 10.4942 8.1282 9.8602 11.4942 7.2622 6.3961 8.1282 9.8602 8.9942 11.9942 11.9942 12.9942 12.9942 4.6641 5.5301 4.6641 13.4942 3.7702 3.7702 11.9942 2.8641 2.8641 2.0038 2.0038 8.0193 8.0193 9.8866 10.5768 9.1019 8.4116 10.9692 10.9692 7.7297 8.5267 10.6019 9.9116 7.5913 10.3972 7.8822 7.2622 6.6422 7.5913 10.3972 8.9942 11.6842 13.3042 13.3042 14.1142 3.7773 3.7773 11.4573 12.3042 12.5312 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 0.789 -0.0529 -2.1012 1.655 -0.0771 -0.0771 -1.577 -3.077 -0.0771 0.789 -0.0771 1.655 0.789 -0.5771 -1.077 2.521 -1.577 -1.577 2.521 0.9229 -0.5771 -2.577 -2.577 -3.077 1.655 3.387 1.655 3.387 -0.5771 -2.077 -1.577 2.521 -0.0424 -2.1117 -0.0771 -0.5562 -1.5979 0.9471 -3.1012 1.1875 0.3904 -0.6876 -0.2891 2.2656 1.867 0.3904 1.1875 -1.052 -1.052 3.1316 2.7331 -1.267 -1.267 0.9229 1.543 0.9229 -2.887 -2.887 -3.697 3.924 1.1181 3.924 2.521 0.5776 -2.7317 -0.3871 -0.614 0.2329 -3.387 -3.387 0.9447 1.5671 0.9495 -3.1036 -3.7212 -3.0988 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 15 15 17 18 19 19 22 23 25 26 27 28 29 29 30 31 33 34 36 21 29 21 30 17 18 22 23 25 26 24 24 27 28 32 32 31 33 31 34 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 744 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C78C1020000000000B1F400001E00100000000E0CC19E0633F6F7481400A003266264008288292122A00998203EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0F30FA0400102000A40004080020400148000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N2-[[1-[(2-methoxyphenyl)methyl]-4-phenyl-4-piperidyl]methyl]-N2-methyl-quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N2-[[1-[(2-methoxyphenyl)methyl]-4-phenyl-4-piperidinyl]methyl]-N2-methylquinazoline-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-<I>N</I>-[[1-[(2-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-2-<I>N</I>-methylquinazoline-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-N-[[1-[(2-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-2-N-methylquinazoline-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N2-[[1-[(2-methoxyphenyl)methyl]-4-phenyl-piperidin-4-yl]methyl]-N2-methyl-quinazoline-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-[(1-o-anisyl-4-phenyl-4-piperidyl)methyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H37N5O3/c1-35(30-33-25-19-28(39-4)27(38-3)18-24(25)29(32)34-30)21-31(23-11-6-5-7-12-23)14-16-36(17-15-31)20-22-10-8-9-13-26(22)37-2/h5-13,18-19H,14-17,20-21H2,1-4H3,(H2,32,33,34) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SEEIYQSZQYWQCD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.28964006 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H37N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1(CCN(CC1)CC2=CC=CC=C2OC)C3=CC=CC=C3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1(CCN(CC1)CC2=CC=CC=C2OC)C3=CC=CC=C3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.28964006 39 0 0 0 0 0 0 0 1 -1