70766949 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 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 18 19 20 20 21 21 22 24 24 24 25 25 25 9 35 10 39 22 24 23 25 12 13 16 16 17 16 18 18 42 43 10 11 14 12 26 13 27 28 29 30 31 32 15 33 34 36 37 38 19 20 19 21 22 40 23 41 23 44 45 46 47 48 49 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 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 9 1 10 11 14 1 1 10 2 9 12 26 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 9.9942 9.8602 2 2 7.2622 5.5301 6.3961 5.5301 8.9942 8.9942 8.1282 8.1282 7.2622 9.4942 8.9942 6.3961 4.6641 5.5301 4.6641 3.7702 3.7702 2.8641 2.8641 2.0038 2.0038 8.9942 8.5267 7.7297 7.7297 8.5267 7.0501 6.6516 9.9692 9.9692 10.3042 9.5312 8.6842 8.4573 9.8602 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 1.289 -0.211 0.3131 -1.7352 0.289 0.289 -1.211 -2.711 1.289 0.289 1.789 -0.211 1.289 2.155 3.021 -0.211 -0.211 -1.711 -1.211 0.3236 -1.7457 -0.1902 -1.2318 1.3131 -2.7352 -0.331 2.2639 2.2639 -0.686 -0.686 1.8716 1.1813 1.7565 2.5535 1.8259 3.331 3.558 2.711 -0.831 0.9436 -2.3656 -3.021 -3.021 1.3107 1.9331 1.3155 -2.7376 -3.3552 -2.7328 8 8 8 8 5 6 8 8 8 8 8 8 8 6 6 7 7 9 10 17 17 18 19 20 21 22 16 17 16 18 1 2 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 2019.06.18 456 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000000000000000000000000000000000000003C5880000000000000B1F000001E00100800000C5CE19E0633F6F7481600A003266264008288292122A00198203EEC988F3EA2C4F8DB84742A6EC01BDBE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R)-1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-ethyl-piperidine-3,4-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R)-1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-ethylpiperidine-3,4-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>,4<I>R</I>)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-ethylpiperidine-3,4-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-ethylpiperidine-3,4-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R)-1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-4-ethyl-piperidine-3,4-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R)-1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-ethyl-piperidine-3,4-diol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H24N4O4/c1-4-17(23)5-6-21(9-14(17)22)16-19-11-8-13(25-3)12(24-2)7-10(11)15(18)20-16/h7-8,14,22-23H,4-6,9H2,1-3H3,(H2,18,19,20)/t14-,17-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WXDLSKFVWNLRNQ-RHSMWYFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.17975526 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H24N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1(CCN(CC1O)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@]1(CCN(C[C@H]1O)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.17975526 25 2 2 0 0 0 0 0 1 -1